Starting phenix.real_space_refine on Thu Mar 21 10:31:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msb_9216/03_2024/6msb_9216_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msb_9216/03_2024/6msb_9216.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msb_9216/03_2024/6msb_9216.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msb_9216/03_2024/6msb_9216.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msb_9216/03_2024/6msb_9216_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6msb_9216/03_2024/6msb_9216_updated.pdb" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 1 6.06 5 P 16 5.49 5 Mg 5 5.21 5 S 603 5.16 5 C 66247 2.51 5 N 18062 2.21 5 O 20004 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "U ARG 55": "NH1" <-> "NH2" Residue "U ARG 140": "NH1" <-> "NH2" Residue "U ARG 159": "NH1" <-> "NH2" Residue "U TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 194": "NH1" <-> "NH2" Residue "U ARG 361": "NH1" <-> "NH2" Residue "U TYR 682": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 355": "NH1" <-> "NH2" Residue "V ARG 397": "NH1" <-> "NH2" Residue "V ARG 470": "NH1" <-> "NH2" Residue "W ARG 8": "NH1" <-> "NH2" Residue "W ARG 12": "NH1" <-> "NH2" Residue "W ARG 55": "NH1" <-> "NH2" Residue "W ARG 182": "NH1" <-> "NH2" Residue "W PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 316": "NH1" <-> "NH2" Residue "W ARG 357": "NH1" <-> "NH2" Residue "W ARG 364": "NH1" <-> "NH2" Residue "W ARG 377": "NH1" <-> "NH2" Residue "X ARG 297": "NH1" <-> "NH2" Residue "X ARG 310": "NH1" <-> "NH2" Residue "X PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 113": "NH1" <-> "NH2" Residue "Y ARG 137": "NH1" <-> "NH2" Residue "Y ARG 176": "NH1" <-> "NH2" Residue "Y ARG 177": "NH1" <-> "NH2" Residue "Y ARG 179": "NH1" <-> "NH2" Residue "Y ARG 233": "NH1" <-> "NH2" Residue "Y ARG 267": "NH1" <-> "NH2" Residue "Y ARG 297": "NH1" <-> "NH2" Residue "Y ARG 300": "NH1" <-> "NH2" Residue "Y ARG 312": "NH1" <-> "NH2" Residue "Y ARG 358": "NH1" <-> "NH2" Residue "Z ARG 25": "NH1" <-> "NH2" Residue "Z ARG 190": "NH1" <-> "NH2" Residue "Z ARG 209": "NH1" <-> "NH2" Residue "Z ARG 267": "NH1" <-> "NH2" Residue "a ARG 178": "NH1" <-> "NH2" Residue "a ARG 230": "NH1" <-> "NH2" Residue "a ARG 247": "NH1" <-> "NH2" Residue "a ARG 270": "NH1" <-> "NH2" Residue "a ARG 284": "NH1" <-> "NH2" Residue "a ARG 289": "NH1" <-> "NH2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "c ARG 68": "NH1" <-> "NH2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c ARG 161": "NH1" <-> "NH2" Residue "c ARG 175": "NH1" <-> "NH2" Residue "c TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 52": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d ARG 111": "NH1" <-> "NH2" Residue "d ARG 196": "NH1" <-> "NH2" Residue "f ARG 456": "NH1" <-> "NH2" Residue "f ARG 687": "NH1" <-> "NH2" Residue "f ARG 740": "NH1" <-> "NH2" Residue "f ARG 807": "NH1" <-> "NH2" Residue "f ARG 828": "NH1" <-> "NH2" Residue "f ARG 879": "NH1" <-> "NH2" Residue "A ARG 97": "NH1" <-> "NH2" Residue "A ARG 239": "NH1" <-> "NH2" Residue "A ARG 255": "NH1" <-> "NH2" Residue "A ARG 265": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 336": "NH1" <-> "NH2" Residue "A ARG 428": "NH1" <-> "NH2" Residue "B ARG 96": "NH1" <-> "NH2" Residue "B ARG 272": "NH1" <-> "NH2" Residue "B ARG 307": "NH1" <-> "NH2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 49": "NH1" <-> "NH2" Residue "C ARG 57": "NH1" <-> "NH2" Residue "C ARG 213": "NH1" <-> "NH2" Residue "C ARG 229": "NH1" <-> "NH2" Residue "C ARG 232": "NH1" <-> "NH2" Residue "C ARG 310": "NH1" <-> "NH2" Residue "C ARG 313": "NH1" <-> "NH2" Residue "C ARG 372": "NH1" <-> "NH2" Residue "D ARG 43": "NH1" <-> "NH2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "E PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 85": "NH1" <-> "NH2" Residue "E ARG 143": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E ARG 251": "NH1" <-> "NH2" Residue "E ARG 291": "NH1" <-> "NH2" Residue "E ARG 344": "NH1" <-> "NH2" Residue "F ARG 238": "NH1" <-> "NH2" Residue "F ARG 269": "NH1" <-> "NH2" Residue "F ARG 295": "NH1" <-> "NH2" Residue "F ARG 334": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "u ARG 42": "NH1" <-> "NH2" Residue "u ARG 72": "NH1" <-> "NH2" Residue "w ARG 42": "NH1" <-> "NH2" Residue "w ARG 72": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 88": "NH1" <-> "NH2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 117": "NH1" <-> "NH2" Residue "G ARG 132": "NH1" <-> "NH2" Residue "G PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "K ARG 20": "NH1" <-> "NH2" Residue "L ARG 96": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 19": "NH1" <-> "NH2" Residue "M ARG 187": "NH1" <-> "NH2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 88": "NH1" <-> "NH2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 117": "NH1" <-> "NH2" Residue "g ARG 132": "NH1" <-> "NH2" Residue "g PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "k ARG 20": "NH1" <-> "NH2" Residue "l ARG 96": "NH1" <-> "NH2" Residue "l ARG 157": "NH1" <-> "NH2" Residue "l ARG 239": "NH1" <-> "NH2" Residue "m ARG 19": "NH1" <-> "NH2" Residue "m ARG 187": "NH1" <-> "NH2" Residue "m ARG 232": "NH1" <-> "NH2" Residue "n ARG 45": "NH1" <-> "NH2" Residue "q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 170": "NH1" <-> "NH2" Residue "t PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 104938 Number of models: 1 Model: "" Number of chains: 55 Chain: "U" Number of atoms: 6334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 812, 6334 Classifications: {'peptide': 812} Link IDs: {'CIS': 1, 'PTRANS': 30, 'TRANS': 780} Chain breaks: 2 Chain: "V" Number of atoms: 3994 Number of conformers: 1 Conformer: "" Number of residues, atoms: 508, 3994 Classifications: {'peptide': 508} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 23, 'TRANS': 484} Unresolved non-hydrogen bonds: 101 Unresolved non-hydrogen angles: 123 Unresolved non-hydrogen dihedrals: 84 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 73 Chain: "W" Number of atoms: 3703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 456, 3703 Classifications: {'peptide': 456} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 8, 'TRANS': 447} Chain: "X" Number of atoms: 3009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3009 Classifications: {'peptide': 380} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 10, 'TRANS': 369} Chain: "Y" Number of atoms: 3115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 3115 Classifications: {'peptide': 378} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 370} Chain: "Z" Number of atoms: 2281 Number of conformers: 1 Conformer: "" Number of residues, atoms: 286, 2281 Classifications: {'peptide': 286} Link IDs: {'PTRANS': 9, 'TRANS': 276} Chain: "a" Number of atoms: 2995 Number of conformers: 1 Conformer: "" Number of residues, atoms: 373, 2995 Classifications: {'peptide': 373} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 360} Chain: "b" Number of atoms: 1458 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1458 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 9, 'TRANS': 181} Chain: "c" Number of atoms: 2260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 287, 2260 Classifications: {'peptide': 287} Modifications used: {'COO': 1} Link IDs: {'CIS': 1, 'PTRANS': 10, 'TRANS': 275} Chain: "d" Number of atoms: 2116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2116 Classifications: {'peptide': 257} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 245} Chain: "e" Number of atoms: 334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 334 Classifications: {'peptide': 40} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 38} Chain breaks: 1 Chain: "f" Number of atoms: 6866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 889, 6866 Classifications: {'peptide': 889} Link IDs: {'CIS': 3, 'PCIS': 1, 'PTRANS': 33, 'TRANS': 851} Chain: "A" Number of atoms: 3096 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3096 Classifications: {'peptide': 394} Link IDs: {'PTRANS': 23, 'TRANS': 370} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 3018 Number of conformers: 1 Conformer: "" Number of residues, atoms: 384, 3018 Classifications: {'peptide': 384} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'CIS': 1, 'PTRANS': 19, 'TRANS': 363} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "C" Number of atoms: 2864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 363, 2864 Classifications: {'peptide': 363} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 16, 'TRANS': 346} Chain breaks: 1 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 3039 Number of conformers: 1 Conformer: "" Number of residues, atoms: 380, 3039 Classifications: {'peptide': 380} Link IDs: {'CIS': 1, 'PTRANS': 17, 'TRANS': 361} Chain: "E" Number of atoms: 2860 Number of conformers: 1 Conformer: "" Number of residues, atoms: 375, 2860 Classifications: {'peptide': 375} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 18, 'TRANS': 356} Unresolved non-hydrogen bonds: 121 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 98 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 7, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 67 Chain: "F" Number of atoms: 2858 Number of conformers: 1 Conformer: "" Number of residues, atoms: 376, 2858 Classifications: {'peptide': 376} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 17, 'TRANS': 358} Chain breaks: 1 Unresolved non-hydrogen bonds: 93 Unresolved non-hydrogen angles: 115 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'HIS:plan': 1, 'ARG:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 42 Chain: "u" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 603 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 3, 'TRANS': 72} Chain: "w" Number of atoms: 603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 76, 603 Classifications: {'peptide': 76} Link IDs: {'PTRANS': 3, 'TRANS': 72} Chain: "G" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "H" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "I" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "J" Number of atoms: 1713 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1713 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 49} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 176 Unresolved non-hydrogen angles: 212 Unresolved non-hydrogen dihedrals: 144 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 77 Chain: "K" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "L" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "M" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "N" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "O" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "Q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "R" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 1641 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1641 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1826 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1826 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 8, 'TRANS': 231} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 41 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 3, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 24 Chain: "h" Number of atoms: 1708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1708 Classifications: {'peptide': 232} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 26} Link IDs: {'PTRANS': 10, 'TRANS': 221} Unresolved non-hydrogen bonds: 109 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 95 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'TRP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 56 Chain: "i" Number of atoms: 1912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1912 Classifications: {'peptide': 250} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 5, 'TRANS': 244} Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 52 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 15 Chain: "j" Number of atoms: 1704 Number of conformers: 1 Conformer: "" Number of residues, atoms: 239, 1704 Classifications: {'peptide': 239} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 6, 'TRANS': 232} Unresolved non-hydrogen bonds: 185 Unresolved non-hydrogen angles: 223 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'PHE:plan': 2, 'GLU:plan': 11, 'ARG:plan': 4, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 82 Chain: "k" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1722 Classifications: {'peptide': 228} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 220} Chain breaks: 1 Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 31 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "l" Number of atoms: 1850 Number of conformers: 1 Conformer: "" Number of residues, atoms: 238, 1850 Classifications: {'peptide': 238} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 10, 'TRANS': 227} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 19 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "m" Number of atoms: 1856 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1856 Classifications: {'peptide': 240} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 234} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "n" Number of atoms: 1430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1430 Classifications: {'peptide': 191} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "o" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1643 Classifications: {'peptide': 220} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 210} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "p" Number of atoms: 1591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1591 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 194} Chain: "q" Number of atoms: 1570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1570 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 23 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 13 Chain: "r" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1548 Classifications: {'peptide': 201} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 2, 'TRANS': 198} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "s" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1644 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 6, 'TRANS': 206} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Chain: "t" Number of atoms: 1667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 215, 1667 Classifications: {'peptide': 215} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 207} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "c" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N GLN X 380 " occ=0.89 ... (7 atoms not shown) pdb=" NE2 GLN X 380 " occ=0.89 Time building chain proxies: 39.96, per 1000 atoms: 0.38 Number of scatterers: 104938 At special positions: 0 Unit cell: (339.76, 205.5, 219.885, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 1 29.99 S 603 16.00 P 16 15.00 Mg 5 11.99 O 20004 8.00 N 18062 7.00 C 66247 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS A 236 " - pdb=" SG CYS A 270 " distance=2.01 Simple disulfide: pdb=" SG CYS M 41 " - pdb=" SG CYS M 186 " distance=2.04 Simple disulfide: pdb=" SG CYS S 43 " - pdb=" SG CYS S 196 " distance=2.03 Simple disulfide: pdb=" SG CYS m 41 " - pdb=" SG CYS m 186 " distance=2.04 Simple disulfide: pdb=" SG CYS s 43 " - pdb=" SG CYS s 196 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 30.37 Conformation dependent library (CDL) restraints added in 14.0 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN c 401 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 113 " pdb="ZN ZN c 401 " - pdb=" ND1 HIS c 115 " 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25222 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 495 helices and 86 sheets defined 55.3% alpha, 13.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 48.79 Creating SS restraints... Processing helix chain 'U' and resid 16 through 31 removed outlier: 4.366A pdb=" N LYS U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N LYS U 26 " --> pdb=" O PHE U 22 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU U 27 " --> pdb=" O ALA U 23 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ASN U 28 " --> pdb=" O LEU U 24 " (cutoff:3.500A) removed outlier: 4.985A pdb=" N ALA U 29 " --> pdb=" O HIS U 25 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N VAL U 30 " --> pdb=" O LYS U 26 " (cutoff:3.500A) removed outlier: 5.004A pdb=" N VAL U 31 " --> pdb=" O LEU U 27 " (cutoff:3.500A) Processing helix chain 'U' and resid 32 through 39 removed outlier: 4.825A pdb=" N ALA U 36 " --> pdb=" O ASN U 32 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N GLU U 37 " --> pdb=" O ASP U 33 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N SER U 39 " --> pdb=" O TRP U 35 " (cutoff:3.500A) Processing helix chain 'U' and resid 44 through 52 removed outlier: 3.850A pdb=" N LEU U 48 " --> pdb=" O LYS U 44 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N GLU U 52 " --> pdb=" O LEU U 48 " (cutoff:3.500A) Processing helix chain 'U' and resid 56 through 72 removed outlier: 6.945A pdb=" N ALA U 60 " --> pdb=" O SER U 56 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ALA U 61 " --> pdb=" O ARG U 57 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LEU U 62 " --> pdb=" O GLN U 58 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL U 63 " --> pdb=" O PHE U 59 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA U 64 " --> pdb=" O ALA U 60 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N TYR U 69 " --> pdb=" O SER U 65 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N HIS U 70 " --> pdb=" O LYS U 66 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU U 71 " --> pdb=" O VAL U 67 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY U 72 " --> pdb=" O PHE U 68 " (cutoff:3.500A) Processing helix chain 'U' and resid 73 through 85 removed outlier: 3.597A pdb=" N TYR U 80 " --> pdb=" O GLU U 76 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N GLY U 85 " --> pdb=" O ALA U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 117 removed outlier: 4.897A pdb=" N GLU U 98 " --> pdb=" O SER U 94 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N THR U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA U 102 " --> pdb=" O GLU U 98 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N LYS U 103 " --> pdb=" O THR U 99 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N ASP U 106 " --> pdb=" O ALA U 102 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLU U 114 " --> pdb=" O LYS U 110 " (cutoff:3.500A) Processing helix chain 'U' and resid 127 through 145 removed outlier: 4.609A pdb=" N VAL U 134 " --> pdb=" O LEU U 130 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ASN U 135 " --> pdb=" O GLU U 131 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N HIS U 145 " --> pdb=" O CYS U 141 " (cutoff:3.500A) Processing helix chain 'U' and resid 146 through 158 removed outlier: 3.529A pdb=" N ALA U 150 " --> pdb=" O LYS U 146 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N GLY U 152 " --> pdb=" O LYS U 148 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ALA U 154 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU U 155 " --> pdb=" O ILE U 151 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N ARG U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) Processing helix chain 'U' and resid 159 through 170 removed outlier: 4.075A pdb=" N PHE U 163 " --> pdb=" O ARG U 159 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ILE U 167 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N LEU U 168 " --> pdb=" O GLU U 164 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N GLU U 169 " --> pdb=" O LYS U 165 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N SER U 170 " --> pdb=" O THR U 166 " (cutoff:3.500A) Processing helix chain 'U' and resid 175 through 188 removed outlier: 6.340A pdb=" N SER U 180 " --> pdb=" O MET U 176 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N LEU U 181 " --> pdb=" O LEU U 177 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS U 182 " --> pdb=" O ALA U 178 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N SER U 186 " --> pdb=" O LYS U 182 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU U 187 " --> pdb=" O LEU U 183 " (cutoff:3.500A) Processing helix chain 'U' and resid 191 through 208 removed outlier: 4.151A pdb=" N LYS U 196 " --> pdb=" O GLN U 192 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL U 197 " --> pdb=" O PHE U 193 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL U 200 " --> pdb=" O LYS U 196 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N VAL U 202 " --> pdb=" O LEU U 198 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N LYS U 203 " --> pdb=" O ARG U 199 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE U 204 " --> pdb=" O VAL U 200 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N MET U 206 " --> pdb=" O VAL U 202 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ASN U 207 " --> pdb=" O LYS U 203 " (cutoff:3.500A) Processing helix chain 'U' and resid 212 through 224 removed outlier: 4.171A pdb=" N VAL U 216 " --> pdb=" O ASP U 212 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU U 220 " --> pdb=" O VAL U 216 " (cutoff:3.500A) Processing helix chain 'U' and resid 225 through 240 removed outlier: 4.040A pdb=" N VAL U 229 " --> pdb=" O ASP U 225 " (cutoff:3.500A) removed outlier: 5.391A pdb=" N SER U 230 " --> pdb=" O PRO U 226 " (cutoff:3.500A) Processing helix chain 'U' and resid 243 through 256 removed outlier: 4.699A pdb=" N GLN U 247 " --> pdb=" O LEU U 243 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N ILE U 248 " --> pdb=" O MET U 244 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N CYS U 249 " --> pdb=" O ALA U 245 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP U 251 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU U 252 " --> pdb=" O ILE U 248 " (cutoff:3.500A) Processing helix chain 'U' and resid 257 through 269 removed outlier: 3.509A pdb=" N ILE U 265 " --> pdb=" O LEU U 261 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N GLN U 266 " --> pdb=" O SER U 262 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N ASN U 267 " --> pdb=" O SER U 263 " (cutoff:3.500A) Processing helix chain 'U' and resid 320 through 329 removed outlier: 4.644A pdb=" N MET U 325 " --> pdb=" O GLN U 321 " (cutoff:3.500A) removed outlier: 5.095A pdb=" N ILE U 326 " --> pdb=" O THR U 322 " (cutoff:3.500A) Processing helix chain 'U' and resid 331 through 345 removed outlier: 3.542A pdb=" N ILE U 335 " --> pdb=" O GLY U 331 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LEU U 337 " --> pdb=" O MET U 333 " (cutoff:3.500A) Processing helix chain 'U' and resid 349 through 358 removed outlier: 4.743A pdb=" N LEU U 353 " --> pdb=" O ASP U 349 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ASP U 358 " --> pdb=" O LYS U 354 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 378 removed outlier: 3.564A pdb=" N ALA U 372 " --> pdb=" O ALA U 368 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N SER U 374 " --> pdb=" O VAL U 370 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N CYS U 378 " --> pdb=" O SER U 374 " (cutoff:3.500A) Processing helix chain 'U' and resid 383 through 388 removed outlier: 4.267A pdb=" N ARG U 387 " --> pdb=" O ASP U 383 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASP U 388 " --> pdb=" O GLN U 384 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 383 through 388' Processing helix chain 'U' and resid 389 through 395 removed outlier: 5.320A pdb=" N LEU U 393 " --> pdb=" O ASN U 389 " (cutoff:3.500A) Processing helix chain 'U' and resid 397 through 413 removed outlier: 4.945A pdb=" N LYS U 401 " --> pdb=" O THR U 397 " (cutoff:3.500A) removed outlier: 5.302A pdb=" N PHE U 402 " --> pdb=" O ASN U 398 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU U 408 " --> pdb=" O ALA U 404 " (cutoff:3.500A) removed outlier: 4.516A pdb=" N GLY U 409 " --> pdb=" O THR U 405 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N VAL U 410 " --> pdb=" O ALA U 406 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE U 411 " --> pdb=" O SER U 407 " (cutoff:3.500A) Processing helix chain 'U' and resid 417 through 424 removed outlier: 4.048A pdb=" N GLN U 421 " --> pdb=" O LYS U 417 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N LEU U 422 " --> pdb=" O GLU U 418 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET U 423 " --> pdb=" O ALA U 419 " (cutoff:3.500A) Processing helix chain 'U' and resid 427 through 432 removed outlier: 4.329A pdb=" N THR U 431 " --> pdb=" O LEU U 427 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N SER U 432 " --> pdb=" O PRO U 428 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 427 through 432' Processing helix chain 'U' and resid 435 through 451 removed outlier: 4.075A pdb=" N GLU U 439 " --> pdb=" O SER U 435 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N GLY U 442 " --> pdb=" O GLN U 438 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N LEU U 443 " --> pdb=" O GLU U 439 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N TYR U 444 " --> pdb=" O GLY U 440 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA U 445 " --> pdb=" O GLY U 441 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N HIS U 450 " --> pdb=" O LEU U 446 " (cutoff:3.500A) Processing helix chain 'U' and resid 455 through 468 removed outlier: 3.754A pdb=" N ASP U 459 " --> pdb=" O GLY U 455 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN U 464 " --> pdb=" O TYR U 460 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LEU U 465 " --> pdb=" O LEU U 461 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN U 467 " --> pdb=" O ASN U 463 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ALA U 468 " --> pdb=" O GLN U 464 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 486 removed outlier: 4.557A pdb=" N HIS U 475 " --> pdb=" O ASP U 471 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N GLY U 476 " --> pdb=" O ILE U 472 " (cutoff:3.500A) Processing helix chain 'U' and resid 490 through 503 removed outlier: 3.997A pdb=" N LEU U 496 " --> pdb=" O ASP U 492 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR U 499 " --> pdb=" O ASP U 495 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLN U 503 " --> pdb=" O THR U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 506 through 521 removed outlier: 4.514A pdb=" N GLU U 510 " --> pdb=" O ALA U 506 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ALA U 511 " --> pdb=" O VAL U 507 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LEU U 514 " --> pdb=" O GLU U 510 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ALA U 515 " --> pdb=" O ALA U 511 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLY U 517 " --> pdb=" O GLY U 513 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N MET U 520 " --> pdb=" O LEU U 516 " (cutoff:3.500A) Processing helix chain 'U' and resid 525 through 539 removed outlier: 4.166A pdb=" N GLN U 537 " --> pdb=" O VAL U 533 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N GLU U 538 " --> pdb=" O GLY U 534 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N THR U 539 " --> pdb=" O TYR U 535 " (cutoff:3.500A) Processing helix chain 'U' and resid 541 through 557 removed outlier: 3.885A pdb=" N LEU U 545 " --> pdb=" O HIS U 541 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU U 548 " --> pdb=" O ILE U 544 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA U 549 " --> pdb=" O LEU U 545 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL U 550 " --> pdb=" O ARG U 546 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ALA U 553 " --> pdb=" O ALA U 549 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N MET U 556 " --> pdb=" O ILE U 552 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N TYR U 557 " --> pdb=" O ALA U 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 563 through 573 removed outlier: 3.938A pdb=" N ASP U 573 " --> pdb=" O SER U 569 " (cutoff:3.500A) Processing helix chain 'U' and resid 575 through 591 removed outlier: 3.546A pdb=" N TYR U 590 " --> pdb=" O VAL U 586 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N CYS U 591 " --> pdb=" O ALA U 587 " (cutoff:3.500A) Processing helix chain 'U' and resid 595 through 609 removed outlier: 3.586A pdb=" N ILE U 599 " --> pdb=" O ASN U 595 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG U 600 " --> pdb=" O ASN U 596 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ARG U 601 " --> pdb=" O LYS U 597 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU U 603 " --> pdb=" O ILE U 599 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ALA U 606 " --> pdb=" O LEU U 602 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL U 607 " --> pdb=" O LEU U 603 " (cutoff:3.500A) Processing helix chain 'U' and resid 611 through 627 removed outlier: 3.558A pdb=" N ARG U 615 " --> pdb=" O ASN U 611 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N LEU U 622 " --> pdb=" O ALA U 618 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N GLY U 623 " --> pdb=" O VAL U 619 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N PHE U 624 " --> pdb=" O GLU U 620 " (cutoff:3.500A) Processing helix chain 'U' and resid 629 through 643 removed outlier: 4.503A pdb=" N CYS U 633 " --> pdb=" O THR U 629 " (cutoff:3.500A) Proline residue: U 634 - end of helix removed outlier: 3.651A pdb=" N SER U 638 " --> pdb=" O PRO U 634 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N LEU U 639 " --> pdb=" O SER U 635 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N LEU U 640 " --> pdb=" O VAL U 636 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N GLU U 642 " --> pdb=" O SER U 638 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N SER U 643 " --> pdb=" O LEU U 639 " (cutoff:3.500A) Processing helix chain 'U' and resid 645 through 660 removed outlier: 4.029A pdb=" N ALA U 653 " --> pdb=" O ARG U 649 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N MET U 654 " --> pdb=" O TYR U 650 " (cutoff:3.500A) Processing helix chain 'U' and resid 665 through 677 Proline residue: U 674 - end of helix removed outlier: 5.053A pdb=" N ASN U 677 " --> pdb=" O GLU U 673 " (cutoff:3.500A) Processing helix chain 'U' and resid 680 through 696 removed outlier: 3.685A pdb=" N LEU U 688 " --> pdb=" O ARG U 684 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N MET U 695 " --> pdb=" O SER U 691 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ILE U 696 " --> pdb=" O ALA U 692 " (cutoff:3.500A) Processing helix chain 'U' and resid 699 through 704 removed outlier: 6.291A pdb=" N CYS U 703 " --> pdb=" O THR U 699 " (cutoff:3.500A) Proline residue: U 704 - end of helix No H-bonds generated for 'chain 'U' and resid 699 through 704' Processing helix chain 'U' and resid 705 through 720 removed outlier: 3.674A pdb=" N GLN U 711 " --> pdb=" O ASN U 707 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LEU U 712 " --> pdb=" O GLN U 708 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N SER U 714 " --> pdb=" O ARG U 710 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ASP U 719 " --> pdb=" O LYS U 715 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N LYS U 720 " --> pdb=" O VAL U 716 " (cutoff:3.500A) Processing helix chain 'U' and resid 723 through 739 removed outlier: 3.624A pdb=" N GLY U 729 " --> pdb=" O MET U 725 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ALA U 730 " --> pdb=" O ALA U 726 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLY U 735 " --> pdb=" O ILE U 731 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ALA U 739 " --> pdb=" O GLY U 735 " (cutoff:3.500A) Processing helix chain 'U' and resid 756 through 769 removed outlier: 4.163A pdb=" N GLN U 768 " --> pdb=" O LEU U 764 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N PHE U 769 " --> pdb=" O VAL U 765 " (cutoff:3.500A) Processing helix chain 'U' and resid 772 through 784 removed outlier: 4.132A pdb=" N SER U 776 " --> pdb=" O TRP U 772 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N HIS U 777 " --> pdb=" O PHE U 773 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N PHE U 778 " --> pdb=" O PRO U 774 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N LEU U 779 " --> pdb=" O LEU U 775 " (cutoff:3.500A) removed outlier: 6.622A pdb=" N SER U 780 " --> pdb=" O SER U 776 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N LEU U 781 " --> pdb=" O HIS U 777 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ALA U 782 " --> pdb=" O PHE U 778 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N TYR U 783 " --> pdb=" O LEU U 779 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N THR U 784 " --> pdb=" O SER U 780 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 772 through 784' Processing helix chain 'U' and resid 885 through 892 removed outlier: 4.900A pdb=" N LYS U 890 " --> pdb=" O PRO U 886 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N VAL U 891 " --> pdb=" O ALA U 887 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N LEU U 892 " --> pdb=" O GLN U 888 " (cutoff:3.500A) Processing helix chain 'U' and resid 807 through 812 removed outlier: 3.643A pdb=" N THR U 810 " --> pdb=" O LYS U 807 " (cutoff:3.500A) Processing helix chain 'V' and resid 18 through 50 removed outlier: 3.562A pdb=" N GLN V 24 " --> pdb=" O GLY V 20 " (cutoff:3.500A) Proline residue: V 26 - end of helix Proline residue: V 29 - end of helix Proline residue: V 32 - end of helix removed outlier: 4.019A pdb=" N LYS V 38 " --> pdb=" O ASP V 34 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N GLU V 40 " --> pdb=" O GLU V 36 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ALA V 41 " --> pdb=" O MET V 37 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ALA V 42 " --> pdb=" O LYS V 38 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR V 48 " --> pdb=" O GLY V 44 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N GLY V 49 " --> pdb=" O GLY V 45 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 77 removed outlier: 5.574A pdb=" N GLN V 64 " --> pdb=" O ALA V 60 " (cutoff:3.500A) removed outlier: 4.729A pdb=" N GLU V 73 " --> pdb=" O THR V 69 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ILE V 75 " --> pdb=" O THR V 71 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLU V 77 " --> pdb=" O GLU V 73 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 93 removed outlier: 5.116A pdb=" N LYS V 89 " --> pdb=" O ALA V 85 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU V 90 " --> pdb=" O VAL V 86 " (cutoff:3.500A) Proline residue: V 91 - end of helix No H-bonds generated for 'chain 'V' and resid 85 through 93' Processing helix chain 'V' and resid 101 through 120 removed outlier: 4.747A pdb=" N ARG V 106 " --> pdb=" O PRO V 102 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ARG V 107 " --> pdb=" O SER V 103 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASN V 109 " --> pdb=" O SER V 105 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N VAL V 112 " --> pdb=" O LEU V 108 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N TYR V 114 " --> pdb=" O HIS V 110 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N LYS V 115 " --> pdb=" O TYR V 111 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ALA V 116 " --> pdb=" O VAL V 112 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N VAL V 117 " --> pdb=" O LEU V 113 " (cutoff:3.500A) Processing helix chain 'V' and resid 130 through 137 removed outlier: 4.181A pdb=" N PHE V 134 " --> pdb=" O PHE V 130 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEU V 135 " --> pdb=" O LEU V 131 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N GLU V 136 " --> pdb=" O LEU V 132 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N GLU V 137 " --> pdb=" O PRO V 133 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 130 through 137' Processing helix chain 'V' and resid 147 through 164 removed outlier: 3.830A pdb=" N LYS V 153 " --> pdb=" O PRO V 149 " (cutoff:3.500A) Proline residue: V 158 - end of helix Proline residue: V 161 - end of helix Processing helix chain 'V' and resid 171 through 192 Processing helix chain 'V' and resid 198 through 221 removed outlier: 3.714A pdb=" N LEU V 203 " --> pdb=" O ASN V 199 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N LEU V 205 " --> pdb=" O ARG V 201 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL V 206 " --> pdb=" O ALA V 202 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N TYR V 212 " --> pdb=" O ALA V 208 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N TYR V 213 " --> pdb=" O LYS V 209 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N TYR V 218 " --> pdb=" O HIS V 214 " (cutoff:3.500A) Processing helix chain 'V' and resid 224 through 239 removed outlier: 3.949A pdb=" N ARG V 228 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER V 229 " --> pdb=" O ASP V 225 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA V 238 " --> pdb=" O ARG V 234 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N THR V 239 " --> pdb=" O LEU V 235 " (cutoff:3.500A) Processing helix chain 'V' and resid 244 through 259 removed outlier: 6.430A pdb=" N ALA V 248 " --> pdb=" O ALA V 244 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N THR V 249 " --> pdb=" O ASP V 245 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N LEU V 250 " --> pdb=" O GLY V 246 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N LEU V 251 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ASN V 252 " --> pdb=" O ALA V 248 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU V 254 " --> pdb=" O LEU V 250 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N ASN V 257 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N TYR V 258 " --> pdb=" O LEU V 254 " (cutoff:3.500A) Processing helix chain 'V' and resid 264 through 272 removed outlier: 5.077A pdb=" N GLU V 268 " --> pdb=" O TYR V 264 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LYS V 269 " --> pdb=" O ASP V 265 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 300 removed outlier: 5.392A pdb=" N TRP V 285 " --> pdb=" O ASN V 281 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ALA V 286 " --> pdb=" O ASN V 282 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG V 287 " --> pdb=" O ASN V 283 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU V 289 " --> pdb=" O TRP V 285 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N TYR V 290 " --> pdb=" O ALA V 286 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ILE V 295 " --> pdb=" O TYR V 291 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS V 296 " --> pdb=" O THR V 292 " (cutoff:3.500A) Processing helix chain 'V' and resid 302 through 316 removed outlier: 4.283A pdb=" N ARG V 307 " --> pdb=" O SER V 303 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N THR V 308 " --> pdb=" O GLU V 304 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LYS V 315 " --> pdb=" O ASN V 311 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ALA V 316 " --> pdb=" O ALA V 312 " (cutoff:3.500A) Processing helix chain 'V' and resid 322 through 340 removed outlier: 3.795A pdb=" N LYS V 330 " --> pdb=" O GLN V 326 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ILE V 333 " --> pdb=" O HIS V 329 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL V 335 " --> pdb=" O LEU V 331 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLU V 336 " --> pdb=" O LEU V 332 " (cutoff:3.500A) Processing helix chain 'V' and resid 350 through 358 removed outlier: 5.220A pdb=" N ARG V 355 " --> pdb=" O PRO V 351 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N SER V 356 " --> pdb=" O SER V 352 " (cutoff:3.500A) Processing helix chain 'V' and resid 359 through 370 removed outlier: 3.584A pdb=" N THR V 364 " --> pdb=" O TYR V 360 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ALA V 366 " --> pdb=" O LEU V 362 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL V 367 " --> pdb=" O LEU V 363 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N THR V 369 " --> pdb=" O GLN V 365 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N GLY V 370 " --> pdb=" O ALA V 366 " (cutoff:3.500A) Processing helix chain 'V' and resid 371 through 382 removed outlier: 4.745A pdb=" N PHE V 375 " --> pdb=" O ASN V 371 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ASN V 376 " --> pdb=" O LEU V 372 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN V 381 " --> pdb=" O GLN V 377 " (cutoff:3.500A) Processing helix chain 'V' and resid 383 through 390 removed outlier: 3.712A pdb=" N GLN V 387 " --> pdb=" O GLY V 383 " (cutoff:3.500A) Processing helix chain 'V' and resid 391 through 414 removed outlier: 4.456A pdb=" N ARG V 397 " --> pdb=" O THR V 393 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LEU V 398 " --> pdb=" O LEU V 394 " (cutoff:3.500A) removed outlier: 5.053A pdb=" N ARG V 399 " --> pdb=" O ILE V 395 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N HIS V 400 " --> pdb=" O ILE V 396 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ASN V 401 " --> pdb=" O ARG V 397 " (cutoff:3.500A) Processing helix chain 'V' and resid 418 through 427 removed outlier: 3.533A pdb=" N ILE V 422 " --> pdb=" O SER V 418 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N ALA V 423 " --> pdb=" O LEU V 419 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N GLN V 424 " --> pdb=" O ALA V 420 " (cutoff:3.500A) Processing helix chain 'V' and resid 430 through 445 removed outlier: 3.788A pdb=" N ALA V 434 " --> pdb=" O SER V 430 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU V 435 " --> pdb=" O PRO V 431 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N PHE V 436 " --> pdb=" O GLU V 432 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N VAL V 438 " --> pdb=" O ALA V 434 " (cutoff:3.500A) Processing helix chain 'V' and resid 465 through 495 removed outlier: 5.307A pdb=" N THR V 469 " --> pdb=" O ASP V 465 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N ARG V 470 " --> pdb=" O ILE V 466 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N GLU V 471 " --> pdb=" O TYR V 467 " (cutoff:3.500A) Proline residue: V 472 - end of helix removed outlier: 3.960A pdb=" N ARG V 479 " --> pdb=" O ALA V 475 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N SER V 481 " --> pdb=" O HIS V 477 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE V 482 " --> pdb=" O GLN V 478 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N MET V 494 " --> pdb=" O SER V 490 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ARG V 495 " --> pdb=" O VAL V 491 " (cutoff:3.500A) Processing helix chain 'V' and resid 508 through 525 removed outlier: 4.787A pdb=" N ARG V 512 " --> pdb=" O ALA V 508 " (cutoff:3.500A) Processing helix chain 'W' and resid 1 through 19 removed outlier: 4.291A pdb=" N GLY W 5 " --> pdb=" O MET W 1 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N VAL W 14 " --> pdb=" O ASP W 10 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N LYS W 15 " --> pdb=" O GLY W 11 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N GLU W 17 " --> pdb=" O ILE W 13 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL W 18 " --> pdb=" O VAL W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 20 through 36 removed outlier: 4.577A pdb=" N VAL W 24 " --> pdb=" O TYR W 20 " (cutoff:3.500A) Proline residue: W 29 - end of helix removed outlier: 3.567A pdb=" N LEU W 34 " --> pdb=" O GLU W 30 " (cutoff:3.500A) Processing helix chain 'W' and resid 40 through 66 removed outlier: 4.125A pdb=" N ILE W 44 " --> pdb=" O LEU W 40 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLU W 45 " --> pdb=" O GLN W 41 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU W 50 " --> pdb=" O THR W 46 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLU W 51 " --> pdb=" O LEU W 47 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR W 56 " --> pdb=" O LYS W 52 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N SER W 64 " --> pdb=" O MET W 60 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ILE W 66 " --> pdb=" O SER W 62 " (cutoff:3.500A) Processing helix chain 'W' and resid 68 through 86 removed outlier: 4.386A pdb=" N MET W 73 " --> pdb=" O ALA W 69 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N CYS W 74 " --> pdb=" O VAL W 70 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA W 77 " --> pdb=" O MET W 73 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LYS W 78 " --> pdb=" O CYS W 74 " (cutoff:3.500A) Processing helix chain 'W' and resid 88 through 93 removed outlier: 4.402A pdb=" N LYS W 92 " --> pdb=" O MET W 88 " (cutoff:3.500A) Processing helix chain 'W' and resid 95 through 115 removed outlier: 5.635A pdb=" N GLN W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA W 100 " --> pdb=" O GLN W 96 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA W 102 " --> pdb=" O LYS W 98 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N LYS W 103 " --> pdb=" O GLN W 99 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLU W 113 " --> pdb=" O CYS W 109 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU W 114 " --> pdb=" O THR W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 117 through 132 removed outlier: 3.564A pdb=" N LYS W 121 " --> pdb=" O ASP W 117 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU W 122 " --> pdb=" O LEU W 118 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ARG W 129 " --> pdb=" O ILE W 125 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N MET W 130 " --> pdb=" O ASP W 126 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N VAL W 131 " --> pdb=" O THR W 127 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N THR W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 154 removed outlier: 4.073A pdb=" N ARG W 144 " --> pdb=" O ILE W 140 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N THR W 146 " --> pdb=" O ARG W 142 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LYS W 147 " --> pdb=" O ALA W 143 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE W 152 " --> pdb=" O THR W 148 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU W 154 " --> pdb=" O ALA W 150 " (cutoff:3.500A) Processing helix chain 'W' and resid 158 through 177 removed outlier: 3.584A pdb=" N ALA W 162 " --> pdb=" O ASP W 158 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA W 163 " --> pdb=" O VAL W 159 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ILE W 165 " --> pdb=" O GLU W 161 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N LEU W 166 " --> pdb=" O ALA W 162 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N GLN W 167 " --> pdb=" O ALA W 163 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU W 168 " --> pdb=" O SER W 164 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU W 169 " --> pdb=" O ILE W 165 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLN W 170 " --> pdb=" O LEU W 166 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N VAL W 171 " --> pdb=" O GLN W 167 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N GLU W 172 " --> pdb=" O GLU W 168 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N THR W 173 " --> pdb=" O LEU W 169 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N TYR W 174 " --> pdb=" O GLN W 170 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLY W 175 " --> pdb=" O VAL W 171 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N SER W 176 " --> pdb=" O GLU W 172 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N MET W 177 " --> pdb=" O THR W 173 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 197 removed outlier: 4.726A pdb=" N VAL W 183 " --> pdb=" O LYS W 179 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLU W 188 " --> pdb=" O GLU W 184 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLN W 189 " --> pdb=" O PHE W 185 " (cutoff:3.500A) removed outlier: 4.928A pdb=" N MET W 190 " --> pdb=" O ILE W 186 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N ARG W 191 " --> pdb=" O LEU W 187 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU W 192 " --> pdb=" O GLU W 188 " (cutoff:3.500A) Processing helix chain 'W' and resid 198 through 210 removed outlier: 3.770A pdb=" N THR W 202 " --> pdb=" O ASP W 198 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ILE W 204 " --> pdb=" O ILE W 200 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS W 208 " --> pdb=" O ILE W 204 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N ILE W 209 " --> pdb=" O ILE W 205 " (cutoff:3.500A) Processing helix chain 'W' and resid 215 through 220 removed outlier: 4.037A pdb=" N THR W 219 " --> pdb=" O GLN W 215 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N GLU W 220 " --> pdb=" O GLU W 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 215 through 220' Processing helix chain 'W' and resid 221 through 238 removed outlier: 3.567A pdb=" N MET W 230 " --> pdb=" O TYR W 226 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N GLN W 232 " --> pdb=" O ASN W 228 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LEU W 233 " --> pdb=" O LEU W 229 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N ASP W 234 " --> pdb=" O MET W 230 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N GLU W 237 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.953A pdb=" N GLY W 238 " --> pdb=" O ASP W 234 " (cutoff:3.500A) Processing helix chain 'W' and resid 241 through 253 removed outlier: 4.857A pdb=" N LYS W 245 " --> pdb=" O LEU W 241 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N HIS W 246 " --> pdb=" O SER W 242 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N THR W 253 " --> pdb=" O ALA W 249 " (cutoff:3.500A) Processing helix chain 'W' and resid 254 through 260 removed outlier: 4.805A pdb=" N ALA W 258 " --> pdb=" O PRO W 254 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLU W 259 " --> pdb=" O CYS W 255 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N SER W 260 " --> pdb=" O ILE W 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 254 through 260' Processing helix chain 'W' and resid 261 through 277 removed outlier: 3.567A pdb=" N GLN W 265 " --> pdb=" O GLU W 261 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N TYR W 273 " --> pdb=" O SER W 269 " (cutoff:3.500A) removed outlier: 5.391A pdb=" N VAL W 274 " --> pdb=" O VAL W 270 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N ILE W 275 " --> pdb=" O VAL W 271 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N LEU W 276 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 280 through 292 removed outlier: 4.818A pdb=" N HIS W 288 " --> pdb=" O SER W 284 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N GLY W 292 " --> pdb=" O HIS W 288 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 299 removed outlier: 4.031A pdb=" N GLU W 297 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLU W 298 " --> pdb=" O LYS W 294 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N ILE W 299 " --> pdb=" O LYS W 295 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 293 through 299' Processing helix chain 'W' and resid 300 through 311 removed outlier: 3.937A pdb=" N ASP W 304 " --> pdb=" O PRO W 300 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU W 306 " --> pdb=" O TYR W 302 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N PHE W 309 " --> pdb=" O LEU W 305 " (cutoff:3.500A) Processing helix chain 'W' and resid 316 through 324 removed outlier: 6.099A pdb=" N LEU W 320 " --> pdb=" O ARG W 316 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU W 322 " --> pdb=" O SER W 318 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ASP W 323 " --> pdb=" O THR W 319 " (cutoff:3.500A) Processing helix chain 'W' and resid 326 through 331 removed outlier: 4.301A pdb=" N LYS W 330 " --> pdb=" O MET W 326 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N GLY W 331 " --> pdb=" O GLU W 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 326 through 331' Processing helix chain 'W' and resid 333 through 342 removed outlier: 4.318A pdb=" N ALA W 337 " --> pdb=" O LEU W 333 " (cutoff:3.500A) Processing helix chain 'W' and resid 343 through 370 removed outlier: 3.857A pdb=" N ASN W 362 " --> pdb=" O VAL W 358 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE W 363 " --> pdb=" O VAL W 359 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE W 365 " --> pdb=" O HIS W 361 " (cutoff:3.500A) Processing helix chain 'W' and resid 374 through 383 removed outlier: 3.524A pdb=" N MET W 378 " --> pdb=" O THR W 374 " (cutoff:3.500A) Processing helix chain 'W' and resid 385 through 400 removed outlier: 3.668A pdb=" N ASN W 395 " --> pdb=" O ALA W 391 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU W 396 " --> pdb=" O PHE W 392 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL W 397 " --> pdb=" O LEU W 393 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ASN W 399 " --> pdb=" O ASN W 395 " (cutoff:3.500A) Processing helix chain 'W' and resid 422 through 454 removed outlier: 3.538A pdb=" N THR W 442 " --> pdb=" O LEU W 438 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR W 443 " --> pdb=" O VAL W 439 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N HIS W 444 " --> pdb=" O ASN W 440 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N LEU W 445 " --> pdb=" O LYS W 441 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ALA W 447 " --> pdb=" O THR W 443 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N LYS W 448 " --> pdb=" O HIS W 444 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU W 449 " --> pdb=" O LEU W 445 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N MET W 451 " --> pdb=" O ALA W 447 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE W 452 " --> pdb=" O LYS W 448 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N HIS W 453 " --> pdb=" O GLU W 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 43 through 61 removed outlier: 3.658A pdb=" N LEU X 51 " --> pdb=" O GLU X 47 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY X 61 " --> pdb=" O LEU X 57 " (cutoff:3.500A) Processing helix chain 'X' and resid 62 through 79 removed outlier: 5.020A pdb=" N LEU X 66 " --> pdb=" O GLN X 62 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEU X 70 " --> pdb=" O LEU X 66 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LYS X 71 " --> pdb=" O GLY X 67 " (cutoff:3.500A) Proline residue: X 75 - end of helix removed outlier: 4.052A pdb=" N ASN X 78 " --> pdb=" O ARG X 74 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N SER X 79 " --> pdb=" O PRO X 75 " (cutoff:3.500A) Processing helix chain 'X' and resid 81 through 100 removed outlier: 4.255A pdb=" N LEU X 95 " --> pdb=" O SER X 91 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N MET X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N GLU X 100 " --> pdb=" O PHE X 96 " (cutoff:3.500A) Processing helix chain 'X' and resid 102 through 121 removed outlier: 3.905A pdb=" N GLU X 106 " --> pdb=" O ALA X 102 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N VAL X 107 " --> pdb=" O THR X 103 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N GLU X 108 " --> pdb=" O GLY X 104 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU X 109 " --> pdb=" O GLN X 105 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU X 111 " --> pdb=" O VAL X 107 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLU X 112 " --> pdb=" O GLU X 108 " (cutoff:3.500A) Processing helix chain 'X' and resid 122 through 141 removed outlier: 3.656A pdb=" N LEU X 129 " --> pdb=" O LEU X 125 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ARG X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N PHE X 138 " --> pdb=" O VAL X 134 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ASP X 139 " --> pdb=" O SER X 135 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N THR X 140 " --> pdb=" O LEU X 136 " (cutoff:3.500A) Processing helix chain 'X' and resid 143 through 158 removed outlier: 4.770A pdb=" N LEU X 147 " --> pdb=" O TYR X 143 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LEU X 149 " --> pdb=" O GLU X 145 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER X 151 " --> pdb=" O LEU X 147 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLN X 152 " --> pdb=" O HIS X 148 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG X 155 " --> pdb=" O SER X 151 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N GLU X 156 " --> pdb=" O GLN X 152 " (cutoff:3.500A) Processing helix chain 'X' and resid 162 through 181 removed outlier: 5.706A pdb=" N LEU X 166 " --> pdb=" O ASP X 162 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N VAL X 167 " --> pdb=" O LYS X 163 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU X 168 " --> pdb=" O ALA X 164 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N HIS X 178 " --> pdb=" O SER X 174 " (cutoff:3.500A) Processing helix chain 'X' and resid 182 through 201 removed outlier: 5.181A pdb=" N ALA X 199 " --> pdb=" O THR X 195 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ILE X 200 " --> pdb=" O THR X 196 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N TYR X 201 " --> pdb=" O ALA X 197 " (cutoff:3.500A) Processing helix chain 'X' and resid 205 through 222 removed outlier: 3.804A pdb=" N GLN X 213 " --> pdb=" O THR X 209 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLY X 215 " --> pdb=" O ASP X 211 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE X 217 " --> pdb=" O GLN X 213 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N HIS X 218 " --> pdb=" O SER X 214 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU X 221 " --> pdb=" O ILE X 217 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU X 222 " --> pdb=" O HIS X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 224 through 240 removed outlier: 3.593A pdb=" N PHE X 232 " --> pdb=" O ALA X 228 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TYR X 239 " --> pdb=" O ALA X 235 " (cutoff:3.500A) Processing helix chain 'X' and resid 243 through 262 removed outlier: 3.800A pdb=" N THR X 249 " --> pdb=" O PRO X 245 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER X 250 " --> pdb=" O LYS X 246 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N LYS X 252 " --> pdb=" O ILE X 248 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N TYR X 253 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N MET X 254 " --> pdb=" O SER X 250 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYS X 257 " --> pdb=" O TYR X 253 " (cutoff:3.500A) Processing helix chain 'X' and resid 263 through 274 removed outlier: 4.137A pdb=" N VAL X 267 " --> pdb=" O THR X 263 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N GLN X 268 " --> pdb=" O PRO X 264 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLY X 273 " --> pdb=" O ALA X 269 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N LYS X 274 " --> pdb=" O LEU X 270 " (cutoff:3.500A) Processing helix chain 'X' and resid 275 through 280 removed outlier: 4.400A pdb=" N TYR X 279 " --> pdb=" O LEU X 275 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N ALA X 280 " --> pdb=" O ALA X 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 275 through 280' Processing helix chain 'X' and resid 281 through 297 removed outlier: 3.580A pdb=" N GLU X 285 " --> pdb=" O GLY X 281 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N VAL X 290 " --> pdb=" O ALA X 286 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 310 removed outlier: 3.562A pdb=" N PHE X 302 " --> pdb=" O SER X 298 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA X 305 " --> pdb=" O ASP X 301 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR X 309 " --> pdb=" O ALA X 305 " (cutoff:3.500A) Processing helix chain 'X' and resid 320 through 340 removed outlier: 5.269A pdb=" N ALA X 324 " --> pdb=" O SER X 320 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N LYS X 325 " --> pdb=" O THR X 321 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN X 329 " --> pdb=" O LYS X 325 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN X 334 " --> pdb=" O LEU X 330 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG X 337 " --> pdb=" O GLN X 333 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE X 339 " --> pdb=" O LEU X 335 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU X 340 " --> pdb=" O ILE X 336 " (cutoff:3.500A) Processing helix chain 'X' and resid 346 through 355 removed outlier: 4.193A pdb=" N ILE X 350 " --> pdb=" O GLN X 346 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N SER X 352 " --> pdb=" O GLU X 348 " (cutoff:3.500A) Processing helix chain 'X' and resid 357 through 372 removed outlier: 4.414A pdb=" N VAL X 361 " --> pdb=" O SER X 357 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET X 368 " --> pdb=" O LYS X 364 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE X 369 " --> pdb=" O LEU X 365 " (cutoff:3.500A) Processing helix chain 'X' and resid 396 through 418 removed outlier: 3.904A pdb=" N ALA X 400 " --> pdb=" O THR X 396 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N THR X 403 " --> pdb=" O ALA X 399 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ILE X 404 " --> pdb=" O ALA X 400 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN X 405 " --> pdb=" O LEU X 401 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LYS X 409 " --> pdb=" O GLN X 405 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N TYR X 415 " --> pdb=" O VAL X 411 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASN X 416 " --> pdb=" O ASP X 412 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LYS X 417 " --> pdb=" O SER X 413 " (cutoff:3.500A) Processing helix chain 'Y' and resid 12 through 28 removed outlier: 4.961A pdb=" N ASP Y 16 " --> pdb=" O PRO Y 12 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N LEU Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ARG Y 18 " --> pdb=" O ASN Y 14 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ILE Y 19 " --> pdb=" O PRO Y 15 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N ALA Y 20 " --> pdb=" O ASP Y 16 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU Y 28 " --> pdb=" O PHE Y 24 " (cutoff:3.500A) Processing helix chain 'Y' and resid 33 through 48 removed outlier: 4.400A pdb=" N VAL Y 37 " --> pdb=" O GLY Y 33 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU Y 41 " --> pdb=" O VAL Y 37 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N ARG Y 46 " --> pdb=" O MET Y 42 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ASP Y 47 " --> pdb=" O ALA Y 43 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ASN Y 48 " --> pdb=" O ALA Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 53 through 61 removed outlier: 4.017A pdb=" N LEU Y 61 " --> pdb=" O LEU Y 57 " (cutoff:3.500A) Processing helix chain 'Y' and resid 65 through 95 removed outlier: 5.250A pdb=" N LEU Y 69 " --> pdb=" O ILE Y 65 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N MET Y 73 " --> pdb=" O LEU Y 69 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU Y 80 " --> pdb=" O ALA Y 76 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU Y 84 " --> pdb=" O GLU Y 80 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N GLU Y 89 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ASP Y 90 " --> pdb=" O GLU Y 86 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLU Y 92 " --> pdb=" O LEU Y 88 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS Y 93 " --> pdb=" O GLU Y 89 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASN Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU Y 95 " --> pdb=" O ALA Y 91 " (cutoff:3.500A) Processing helix chain 'Y' and resid 98 through 112 removed outlier: 4.334A pdb=" N ALA Y 106 " --> pdb=" O ASP Y 102 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N GLU Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N TYR Y 110 " --> pdb=" O ALA Y 106 " (cutoff:3.500A) Processing helix chain 'Y' and resid 116 through 131 removed outlier: 3.859A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ALA Y 123 " --> pdb=" O GLY Y 119 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ASP Y 129 " --> pdb=" O ARG Y 125 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LYS Y 130 " --> pdb=" O LYS Y 126 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N THR Y 131 " --> pdb=" O THR Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 133 through 152 removed outlier: 3.811A pdb=" N ARG Y 137 " --> pdb=" O ALA Y 133 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ASP Y 139 " --> pdb=" O GLY Y 135 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE Y 150 " --> pdb=" O ARG Y 146 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N MET Y 152 " --> pdb=" O GLY Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 153 through 169 removed outlier: 4.143A pdb=" N THR Y 158 " --> pdb=" O ASN Y 154 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARG Y 159 " --> pdb=" O ASP Y 155 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASN Y 160 " --> pdb=" O LEU Y 156 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N LEU Y 167 " --> pdb=" O LYS Y 163 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE Y 168 " --> pdb=" O ALA Y 164 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N GLU Y 169 " --> pdb=" O LYS Y 165 " (cutoff:3.500A) Processing helix chain 'Y' and resid 173 through 192 removed outlier: 3.939A pdb=" N ARG Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LEU Y 180 " --> pdb=" O ARG Y 176 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL Y 182 " --> pdb=" O ASN Y 178 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TYR Y 183 " --> pdb=" O ARG Y 179 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ARG Y 192 " --> pdb=" O CYS Y 188 " (cutoff:3.500A) Processing helix chain 'Y' and resid 193 through 202 removed outlier: 3.921A pdb=" N GLU Y 199 " --> pdb=" O LYS Y 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 203 through 208 removed outlier: 6.456A pdb=" N THR Y 207 " --> pdb=" O ASP Y 203 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N PHE Y 208 " --> pdb=" O THR Y 204 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 203 through 208' Processing helix chain 'Y' and resid 215 through 231 removed outlier: 3.622A pdb=" N PHE Y 219 " --> pdb=" O ASP Y 215 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N ILE Y 229 " --> pdb=" O TYR Y 225 " (cutoff:3.500A) Processing helix chain 'Y' and resid 232 through 239 removed outlier: 5.118A pdb=" N ARG Y 237 " --> pdb=" O ARG Y 233 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N GLU Y 238 " --> pdb=" O PRO Y 234 " (cutoff:3.500A) Processing helix chain 'Y' and resid 243 through 254 removed outlier: 3.651A pdb=" N GLU Y 248 " --> pdb=" O ALA Y 244 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N VAL Y 249 " --> pdb=" O GLU Y 245 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU Y 250 " --> pdb=" O ILE Y 246 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N SER Y 252 " --> pdb=" O GLU Y 248 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N LEU Y 253 " --> pdb=" O VAL Y 249 " (cutoff:3.500A) Proline residue: Y 254 - end of helix Processing helix chain 'Y' and resid 255 through 265 removed outlier: 4.185A pdb=" N LEU Y 263 " --> pdb=" O TYR Y 259 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR Y 264 " --> pdb=" O LEU Y 260 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 286 removed outlier: 4.093A pdb=" N PHE Y 272 " --> pdb=" O TYR Y 268 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N GLN Y 273 " --> pdb=" O SER Y 269 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER Y 274 " --> pdb=" O VAL Y 270 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL Y 277 " --> pdb=" O GLN Y 273 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N TRP Y 286 " --> pdb=" O MET Y 282 " (cutoff:3.500A) Processing helix chain 'Y' and resid 287 through 312 removed outlier: 5.479A pdb=" N HIS Y 291 " --> pdb=" O LEU Y 287 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N ARG Y 293 " --> pdb=" O ALA Y 289 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N TYR Y 294 " --> pdb=" O PRO Y 290 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N VAL Y 296 " --> pdb=" O TYR Y 292 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ARG Y 297 " --> pdb=" O ARG Y 293 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU Y 298 " --> pdb=" O TYR Y 294 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE Y 301 " --> pdb=" O ARG Y 297 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU Y 307 " --> pdb=" O ALA Y 303 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N SER Y 310 " --> pdb=" O GLN Y 306 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N TYR Y 311 " --> pdb=" O LEU Y 307 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ARG Y 312 " --> pdb=" O LEU Y 308 " (cutoff:3.500A) Processing helix chain 'Y' and resid 315 through 323 removed outlier: 4.342A pdb=" N MET Y 319 " --> pdb=" O THR Y 315 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ALA Y 320 " --> pdb=" O LEU Y 316 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N GLU Y 321 " --> pdb=" O GLY Y 317 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA Y 322 " --> pdb=" O TYR Y 318 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 341 removed outlier: 3.624A pdb=" N ARG Y 336 " --> pdb=" O GLN Y 332 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE Y 337 " --> pdb=" O GLU Y 333 " (cutoff:3.500A) Processing helix chain 'Y' and resid 362 through 389 removed outlier: 3.780A pdb=" N GLU Y 368 " --> pdb=" O TRP Y 364 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR Y 369 " --> pdb=" O GLN Y 365 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ASN Y 388 " --> pdb=" O SER Y 384 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N MET Y 389 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 12 through 27 removed outlier: 4.154A pdb=" N VAL Z 20 " --> pdb=" O LEU Z 16 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N HIS Z 22 " --> pdb=" O SER Z 18 " (cutoff:3.500A) Processing helix chain 'Z' and resid 71 through 87 removed outlier: 3.804A pdb=" N MET Z 78 " --> pdb=" O TYR Z 74 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TYR Z 79 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 117 removed outlier: 6.098A pdb=" N ASN Z 109 " --> pdb=" O ASP Z 105 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N GLU Z 110 " --> pdb=" O ILE Z 106 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N ARG Z 114 " --> pdb=" O GLU Z 110 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N TYR Z 115 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N CYS Z 116 " --> pdb=" O MET Z 112 " (cutoff:3.500A) Proline residue: Z 117 - end of helix Processing helix chain 'Z' and resid 166 through 177 removed outlier: 3.841A pdb=" N VAL Z 170 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLY Z 171 " --> pdb=" O ALA Z 167 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ARG Z 177 " --> pdb=" O GLU Z 173 " (cutoff:3.500A) Processing helix chain 'Z' and resid 185 through 214 removed outlier: 5.046A pdb=" N GLN Z 189 " --> pdb=" O GLY Z 185 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ARG Z 190 " --> pdb=" O THR Z 186 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE Z 191 " --> pdb=" O LEU Z 187 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN Z 194 " --> pdb=" O ARG Z 190 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL Z 195 " --> pdb=" O ILE Z 191 " (cutoff:3.500A) removed outlier: 5.107A pdb=" N HIS Z 196 " --> pdb=" O THR Z 192 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N LEU Z 198 " --> pdb=" O GLN Z 194 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS Z 199 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N SER Z 203 " --> pdb=" O LYS Z 199 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LYS Z 204 " --> pdb=" O GLY Z 200 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ILE Z 208 " --> pdb=" O LYS Z 204 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARG Z 209 " --> pdb=" O LEU Z 205 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU Z 213 " --> pdb=" O ARG Z 209 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N LYS Z 214 " --> pdb=" O SER Z 210 " (cutoff:3.500A) Processing helix chain 'Z' and resid 226 through 237 removed outlier: 3.886A pdb=" N LEU Z 230 " --> pdb=" O ILE Z 226 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N PHE Z 234 " --> pdb=" O LEU Z 230 " (cutoff:3.500A) Processing helix chain 'Z' and resid 243 through 289 removed outlier: 4.015A pdb=" N LYS Z 247 " --> pdb=" O GLN Z 243 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE Z 249 " --> pdb=" O PHE Z 245 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N VAL Z 258 " --> pdb=" O ASN Z 254 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL Z 259 " --> pdb=" O ASP Z 255 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER Z 268 " --> pdb=" O SER Z 264 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N VAL Z 269 " --> pdb=" O LEU Z 265 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN Z 278 " --> pdb=" O ASN Z 274 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N ALA Z 281 " --> pdb=" O ASN Z 277 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ASP Z 284 " --> pdb=" O ILE Z 280 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N ALA Z 285 " --> pdb=" O ALA Z 281 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N LYS Z 287 " --> pdb=" O ARG Z 283 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N LYS Z 288 " --> pdb=" O ASP Z 284 " (cutoff:3.500A) Processing helix chain 'a' and resid 4 through 12 removed outlier: 3.601A pdb=" N LEU a 8 " --> pdb=" O VAL a 4 " (cutoff:3.500A) Processing helix chain 'a' and resid 17 through 32 removed outlier: 4.284A pdb=" N VAL a 21 " --> pdb=" O GLY a 17 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TRP a 22 " --> pdb=" O GLN a 18 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N HIS a 23 " --> pdb=" O PRO a 19 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N GLU a 27 " --> pdb=" O HIS a 23 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU a 28 " --> pdb=" O ARG a 24 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N TYR a 29 " --> pdb=" O LEU a 25 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N THR a 30 " --> pdb=" O GLU a 26 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N LYS a 31 " --> pdb=" O GLU a 27 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N LYS a 32 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 33 through 47 removed outlier: 4.911A pdb=" N LEU a 37 " --> pdb=" O LEU a 33 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N THR a 38 " --> pdb=" O TRP a 34 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N LEU a 39 " --> pdb=" O HIS a 35 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N GLN a 40 " --> pdb=" O GLN a 36 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU a 42 " --> pdb=" O THR a 38 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP a 43 " --> pdb=" O LEU a 39 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N PHE a 44 " --> pdb=" O GLN a 40 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N VAL a 45 " --> pdb=" O VAL a 41 " (cutoff:3.500A) Processing helix chain 'a' and resid 55 through 68 removed outlier: 5.476A pdb=" N LEU a 59 " --> pdb=" O GLY a 55 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N TYR a 60 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N PHE a 67 " --> pdb=" O PHE a 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 73 through 88 removed outlier: 4.155A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 89 through 105 removed outlier: 3.630A pdb=" N ALA a 93 " --> pdb=" O ASP a 89 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LEU a 94 " --> pdb=" O PRO a 90 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR a 95 " --> pdb=" O ASN a 91 " (cutoff:3.500A) removed outlier: 5.702A pdb=" N LYS a 105 " --> pdb=" O ARG a 101 " (cutoff:3.500A) Processing helix chain 'a' and resid 109 through 124 removed outlier: 4.362A pdb=" N LEU a 113 " --> pdb=" O GLU a 109 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N THR a 116 " --> pdb=" O ILE a 112 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU a 123 " --> pdb=" O GLY a 119 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASN a 124 " --> pdb=" O ALA a 120 " (cutoff:3.500A) Processing helix chain 'a' and resid 129 through 137 removed outlier: 3.742A pdb=" N GLU a 133 " --> pdb=" O GLN a 129 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP a 137 " --> pdb=" O GLU a 133 " (cutoff:3.500A) Processing helix chain 'a' and resid 149 through 166 removed outlier: 4.230A pdb=" N SER a 153 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ARG a 154 " --> pdb=" O SER a 150 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE a 166 " --> pdb=" O TYR a 162 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 182 removed outlier: 4.474A pdb=" N LEU a 177 " --> pdb=" O TYR a 173 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N ARG a 178 " --> pdb=" O LYS a 174 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N CYS a 182 " --> pdb=" O ARG a 178 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 207 removed outlier: 3.544A pdb=" N GLN a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA a 203 " --> pdb=" O THR a 199 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU a 205 " --> pdb=" O GLY a 201 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU a 206 " --> pdb=" O LEU a 202 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLY a 207 " --> pdb=" O ALA a 203 " (cutoff:3.500A) Processing helix chain 'a' and resid 212 through 219 removed outlier: 6.524A pdb=" N LEU a 216 " --> pdb=" O ASN a 212 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N LEU a 217 " --> pdb=" O PHE a 213 " (cutoff:3.500A) Processing helix chain 'a' and resid 220 through 228 removed outlier: 6.380A pdb=" N SER a 224 " --> pdb=" O PRO a 220 " (cutoff:3.500A) removed outlier: 4.919A pdb=" N LEU a 225 " --> pdb=" O VAL a 221 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ARG a 226 " --> pdb=" O LEU a 222 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ASN a 227 " --> pdb=" O GLU a 223 " (cutoff:3.500A) removed outlier: 5.623A pdb=" N THR a 228 " --> pdb=" O SER a 224 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 220 through 228' Processing helix chain 'a' and resid 230 through 243 removed outlier: 4.015A pdb=" N ILE a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN a 241 " --> pdb=" O LEU a 237 " (cutoff:3.500A) Processing helix chain 'a' and resid 244 through 254 removed outlier: 4.203A pdb=" N PHE a 248 " --> pdb=" O ASN a 244 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN a 249 " --> pdb=" O VAL a 245 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU a 251 " --> pdb=" O ARG a 247 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N LYS a 252 " --> pdb=" O PHE a 248 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N THR a 253 " --> pdb=" O GLN a 249 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ALA a 254 " --> pdb=" O THR a 250 " (cutoff:3.500A) Processing helix chain 'a' and resid 260 through 285 removed outlier: 4.970A pdb=" N ASN a 264 " --> pdb=" O ASP a 260 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N ALA a 266 " --> pdb=" O ALA a 262 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N GLN a 267 " --> pdb=" O ALA a 263 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN a 273 " --> pdb=" O LEU a 269 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N LEU a 277 " --> pdb=" O GLN a 273 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N MET a 278 " --> pdb=" O LEU a 274 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU a 279 " --> pdb=" O LEU a 275 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET a 280 " --> pdb=" O CYS a 276 " (cutoff:3.500A) Proline residue: a 285 - end of helix Processing helix chain 'a' and resid 292 through 301 removed outlier: 3.529A pdb=" N LYS a 301 " --> pdb=" O ALA a 297 " (cutoff:3.500A) Processing helix chain 'a' and resid 303 through 318 removed outlier: 3.879A pdb=" N VAL a 307 " --> pdb=" O THR a 303 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N GLU a 308 " --> pdb=" O VAL a 304 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N LEU a 309 " --> pdb=" O ASN a 305 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS a 313 " --> pdb=" O LEU a 309 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 376 removed outlier: 3.938A pdb=" N ILE a 346 " --> pdb=" O ASP a 342 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N LYS a 347 " --> pdb=" O LEU a 343 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N GLY a 348 " --> pdb=" O GLN a 344 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU a 353 " --> pdb=" O MET a 349 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N PHE a 355 " --> pdb=" O ASP a 351 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N TRP a 356 " --> pdb=" O ARG a 352 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N THR a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASP a 359 " --> pdb=" O PHE a 355 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N VAL a 360 " --> pdb=" O TRP a 356 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LEU a 366 " --> pdb=" O SER a 362 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL a 367 " --> pdb=" O MET a 363 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS a 369 " --> pdb=" O MET a 365 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N HIS a 372 " --> pdb=" O GLU a 368 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ASP a 373 " --> pdb=" O HIS a 369 " (cutoff:3.500A) removed outlier: 5.655A pdb=" N ILE a 374 " --> pdb=" O GLN a 370 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU a 375 " --> pdb=" O ALA a 371 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N THR a 376 " --> pdb=" O HIS a 372 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 44 removed outlier: 3.505A pdb=" N ASN b 44 " --> pdb=" O LYS b 40 " (cutoff:3.500A) Processing helix chain 'b' and resid 67 through 76 removed outlier: 5.257A pdb=" N ILE b 71 " --> pdb=" O ASP b 67 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N HIS b 76 " --> pdb=" O LEU b 72 " (cutoff:3.500A) Processing helix chain 'b' and resid 86 through 100 removed outlier: 3.558A pdb=" N ILE b 90 " --> pdb=" O PHE b 86 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N ARG b 91 " --> pdb=" O CYS b 87 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA b 96 " --> pdb=" O VAL b 92 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU b 97 " --> pdb=" O ALA b 93 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ARG b 100 " --> pdb=" O ALA b 96 " (cutoff:3.500A) Processing helix chain 'b' and resid 120 through 135 Processing helix chain 'b' and resid 152 through 162 removed outlier: 3.528A pdb=" N PHE b 156 " --> pdb=" O LYS b 152 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY b 162 " --> pdb=" O ASN b 158 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 190 removed outlier: 4.394A pdb=" N LEU b 183 " --> pdb=" O LEU b 179 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE b 184 " --> pdb=" O ALA b 180 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N SER b 186 " --> pdb=" O ALA b 182 " (cutoff:3.500A) Proline residue: b 187 - end of helix Processing helix chain 'b' and resid 13 through 18 removed outlier: 4.257A pdb=" N ARG b 17 " --> pdb=" O GLU b 14 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N ASN b 18 " --> pdb=" O TYR b 15 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 49 removed outlier: 6.134A pdb=" N LEU c 38 " --> pdb=" O SER c 34 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N LEU c 39 " --> pdb=" O SER c 35 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N GLY c 48 " --> pdb=" O HIS c 44 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N VAL c 49 " --> pdb=" O GLY c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 88 through 103 removed outlier: 3.555A pdb=" N ASP c 97 " --> pdb=" O ALA c 93 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU c 99 " --> pdb=" O MET c 95 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS c 100 " --> pdb=" O LEU c 96 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLN c 101 " --> pdb=" O ASP c 97 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N THR c 102 " --> pdb=" O MET c 98 " (cutoff:3.500A) Processing helix chain 'c' and resid 123 through 137 removed outlier: 3.942A pdb=" N ASN c 128 " --> pdb=" O GLY c 124 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N THR c 129 " --> pdb=" O VAL c 125 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N PHE c 133 " --> pdb=" O THR c 129 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ALA c 135 " --> pdb=" O GLN c 131 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N LEU c 136 " --> pdb=" O SER c 132 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER c 137 " --> pdb=" O PHE c 133 " (cutoff:3.500A) Processing helix chain 'c' and resid 164 through 171 removed outlier: 3.873A pdb=" N MET c 168 " --> pdb=" O ASN c 164 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL c 169 " --> pdb=" O ALA c 165 " (cutoff:3.500A) Processing helix chain 'c' and resid 188 through 195 removed outlier: 3.633A pdb=" N HIS c 194 " --> pdb=" O GLN c 190 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N GLY c 195 " --> pdb=" O ALA c 191 " (cutoff:3.500A) Processing helix chain 'c' and resid 210 through 223 removed outlier: 3.620A pdb=" N LYS c 215 " --> pdb=" O GLU c 211 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N MET c 216 " --> pdb=" O LEU c 212 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU c 217 " --> pdb=" O GLU c 213 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N LEU c 220 " --> pdb=" O MET c 216 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N HIS c 221 " --> pdb=" O LEU c 217 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N LYS c 222 " --> pdb=" O LEU c 218 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N LYS c 223 " --> pdb=" O ASN c 219 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 262 removed outlier: 4.333A pdb=" N CYS c 238 " --> pdb=" O TYR c 234 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS c 239 " --> pdb=" O SER c 235 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU c 242 " --> pdb=" O CYS c 238 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N VAL c 245 " --> pdb=" O ASN c 241 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N GLU c 247 " --> pdb=" O SER c 243 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N GLU c 250 " --> pdb=" O LYS c 246 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N VAL c 259 " --> pdb=" O TYR c 255 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N GLU c 260 " --> pdb=" O ASN c 256 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N GLU c 261 " --> pdb=" O LYS c 257 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N GLU c 262 " --> pdb=" O ALA c 258 " (cutoff:3.500A) Processing helix chain 'c' and resid 266 through 274 removed outlier: 4.040A pdb=" N LEU c 270 " --> pdb=" O THR c 266 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE c 272 " --> pdb=" O GLU c 268 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ASN c 274 " --> pdb=" O LEU c 270 " (cutoff:3.500A) Processing helix chain 'c' and resid 279 through 309 removed outlier: 3.924A pdb=" N HIS c 283 " --> pdb=" O ASP c 279 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU c 285 " --> pdb=" O LYS c 281 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N HIS c 287 " --> pdb=" O HIS c 283 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N VAL c 288 " --> pdb=" O LEU c 284 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP c 289 " --> pdb=" O GLU c 285 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ASN c 295 " --> pdb=" O LEU c 291 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL c 297 " --> pdb=" O THR c 293 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLN c 298 " --> pdb=" O SER c 294 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET c 303 " --> pdb=" O CYS c 299 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASP c 305 " --> pdb=" O ALA c 301 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR c 306 " --> pdb=" O ALA c 302 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N VAL c 307 " --> pdb=" O MET c 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 17 through 33 removed outlier: 5.104A pdb=" N GLU d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU d 30 " --> pdb=" O LEU d 26 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU d 31 " --> pdb=" O LYS d 27 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLU d 32 " --> pdb=" O LEU d 28 " (cutoff:3.500A) Processing helix chain 'd' and resid 44 through 66 removed outlier: 5.138A pdb=" N LEU d 48 " --> pdb=" O THR d 44 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU d 50 " --> pdb=" O GLN d 46 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ALA d 51 " --> pdb=" O GLN d 47 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASP d 53 " --> pdb=" O ILE d 49 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ILE d 54 " --> pdb=" O LEU d 50 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N SER d 62 " --> pdb=" O GLY d 58 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ILE d 63 " --> pdb=" O ALA d 59 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU d 64 " --> pdb=" O GLN d 60 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG d 65 " --> pdb=" O TRP d 61 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LYS d 66 " --> pdb=" O SER d 62 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 84 removed outlier: 3.769A pdb=" N GLU d 72 " --> pdb=" O ILE d 68 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ARG d 73 " --> pdb=" O PRO d 69 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N TYR d 74 " --> pdb=" O SER d 70 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ASP d 84 " --> pdb=" O CYS d 80 " (cutoff:3.500A) Processing helix chain 'd' and resid 94 through 110 removed outlier: 4.321A pdb=" N LEU d 101 " --> pdb=" O GLN d 97 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER d 108 " --> pdb=" O LEU d 104 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASN d 110 " --> pdb=" O LEU d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 123 removed outlier: 3.539A pdb=" N PHE d 115 " --> pdb=" O ARG d 111 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR d 117 " --> pdb=" O ALA d 113 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N GLU d 118 " --> pdb=" O GLU d 114 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N LEU d 119 " --> pdb=" O PHE d 115 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N GLU d 120 " --> pdb=" O HIS d 116 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N ARG d 121 " --> pdb=" O THR d 117 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU d 122 " --> pdb=" O GLU d 118 " (cutoff:3.500A) Proline residue: d 123 - end of helix Processing helix chain 'd' and resid 130 through 146 Proline residue: d 136 - end of helix removed outlier: 3.625A pdb=" N GLU d 145 " --> pdb=" O GLN d 141 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N GLY d 146 " --> pdb=" O TYR d 142 " (cutoff:3.500A) Processing helix chain 'd' and resid 147 through 158 removed outlier: 4.729A pdb=" N VAL d 151 " --> pdb=" O SER d 147 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ILE d 158 " --> pdb=" O ALA d 154 " (cutoff:3.500A) Processing helix chain 'd' and resid 163 through 182 removed outlier: 3.583A pdb=" N ILE d 169 " --> pdb=" O PHE d 165 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE d 174 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLU d 177 " --> pdb=" O THR d 173 " (cutoff:3.500A) Processing helix chain 'd' and resid 190 through 198 removed outlier: 4.323A pdb=" N ALA d 194 " --> pdb=" O LEU d 190 " (cutoff:3.500A) removed outlier: 5.276A pdb=" N THR d 195 " --> pdb=" O PHE d 191 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N LEU d 198 " --> pdb=" O ALA d 194 " (cutoff:3.500A) Processing helix chain 'd' and resid 204 through 214 removed outlier: 4.735A pdb=" N GLY d 214 " --> pdb=" O ALA d 210 " (cutoff:3.500A) Processing helix chain 'd' and resid 234 through 254 Proline residue: d 238 - end of helix removed outlier: 4.021A pdb=" N ALA d 243 " --> pdb=" O SER d 239 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE d 247 " --> pdb=" O ALA d 243 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLN d 252 " --> pdb=" O GLU d 248 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LEU d 253 " --> pdb=" O TYR d 249 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU d 254 " --> pdb=" O ALA d 250 " (cutoff:3.500A) Processing helix chain 'e' and resid 42 through 53 removed outlier: 3.786A pdb=" N ASP e 46 " --> pdb=" O ASN e 42 " (cutoff:3.500A) Processing helix chain 'e' and resid 61 through 70 removed outlier: 5.031A pdb=" N GLU e 68 " --> pdb=" O GLY e 64 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N THR e 69 " --> pdb=" O TYR e 65 " (cutoff:3.500A) Processing helix chain 'f' and resid 7 through 23 removed outlier: 4.293A pdb=" N VAL f 11 " --> pdb=" O ASP f 7 " (cutoff:3.500A) Proline residue: f 13 - end of helix Proline residue: f 17 - end of helix Proline residue: f 21 - end of helix Processing helix chain 'f' and resid 27 through 48 removed outlier: 3.619A pdb=" N LYS f 31 " --> pdb=" O LYS f 27 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N GLU f 32 " --> pdb=" O PRO f 28 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ARG f 34 " --> pdb=" O GLY f 30 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ASP f 35 " --> pdb=" O LYS f 31 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LYS f 41 " --> pdb=" O GLY f 37 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU f 42 " --> pdb=" O ASP f 38 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER f 46 " --> pdb=" O GLU f 42 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N GLU f 48 " --> pdb=" O GLU f 44 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 59 removed outlier: 4.198A pdb=" N MET f 58 " --> pdb=" O ASP f 54 " (cutoff:3.500A) removed outlier: 4.937A pdb=" N LEU f 59 " --> pdb=" O GLU f 55 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 54 through 59' Processing helix chain 'f' and resid 62 through 72 removed outlier: 5.617A pdb=" N LYS f 66 " --> pdb=" O ARG f 62 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU f 70 " --> pdb=" O LYS f 66 " (cutoff:3.500A) Processing helix chain 'f' and resid 80 through 95 removed outlier: 4.592A pdb=" N SER f 84 " --> pdb=" O ARG f 80 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N SER f 88 " --> pdb=" O SER f 84 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N MET f 89 " --> pdb=" O SER f 85 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N SER f 91 " --> pdb=" O THR f 87 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL f 92 " --> pdb=" O SER f 88 " (cutoff:3.500A) Proline residue: f 93 - end of helix Processing helix chain 'f' and resid 101 through 114 removed outlier: 4.811A pdb=" N LYS f 105 " --> pdb=" O PRO f 101 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N LYS f 107 " --> pdb=" O TYR f 103 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N GLU f 108 " --> pdb=" O GLY f 104 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N ILE f 109 " --> pdb=" O LYS f 105 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N TYR f 110 " --> pdb=" O LEU f 106 " (cutoff:3.500A) removed outlier: 5.678A pdb=" N ASN f 112 " --> pdb=" O GLU f 108 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N MET f 113 " --> pdb=" O ILE f 109 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA f 114 " --> pdb=" O TYR f 110 " (cutoff:3.500A) Processing helix chain 'f' and resid 117 through 123 removed outlier: 4.851A pdb=" N PHE f 121 " --> pdb=" O GLU f 117 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ALA f 122 " --> pdb=" O ASN f 118 " (cutoff:3.500A) Processing helix chain 'f' and resid 129 through 149 removed outlier: 5.335A pdb=" N MET f 133 " --> pdb=" O LEU f 129 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LEU f 140 " --> pdb=" O GLU f 136 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N TYR f 142 " --> pdb=" O GLU f 138 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ARG f 143 " --> pdb=" O CYS f 139 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N GLN f 148 " --> pdb=" O LEU f 144 " (cutoff:3.500A) Processing helix chain 'f' and resid 156 through 173 removed outlier: 4.130A pdb=" N HIS f 161 " --> pdb=" O GLU f 157 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N VAL f 166 " --> pdb=" O LEU f 162 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ALA f 167 " --> pdb=" O ALA f 163 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN f 171 " --> pdb=" O ALA f 167 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU f 173 " --> pdb=" O GLU f 169 " (cutoff:3.500A) Processing helix chain 'f' and resid 177 through 191 removed outlier: 4.267A pdb=" N ARG f 181 " --> pdb=" O GLU f 177 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLU f 182 " --> pdb=" O LYS f 178 " (cutoff:3.500A) Proline residue: f 183 - end of helix removed outlier: 3.823A pdb=" N VAL f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N GLU f 190 " --> pdb=" O THR f 186 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE f 191 " --> pdb=" O LEU f 187 " (cutoff:3.500A) Processing helix chain 'f' and resid 195 through 209 removed outlier: 3.929A pdb=" N ALA f 200 " --> pdb=" O MET f 196 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N GLU f 203 " --> pdb=" O ASN f 199 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ALA f 204 " --> pdb=" O ALA f 200 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N MET f 209 " --> pdb=" O CYS f 205 " (cutoff:3.500A) Processing helix chain 'f' and resid 210 through 227 removed outlier: 5.935A pdb=" N VAL f 214 " --> pdb=" O GLU f 210 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N ASP f 215 " --> pdb=" O ILE f 211 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N MET f 216 " --> pdb=" O GLU f 212 " (cutoff:3.500A) removed outlier: 4.995A pdb=" N TYR f 226 " --> pdb=" O ASP f 222 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N ALA f 227 " --> pdb=" O GLU f 223 " (cutoff:3.500A) Processing helix chain 'f' and resid 228 through 245 removed outlier: 3.874A pdb=" N CYS f 236 " --> pdb=" O TYR f 232 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL f 237 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N VAL f 240 " --> pdb=" O CYS f 236 " (cutoff:3.500A) Proline residue: f 241 - end of helix removed outlier: 4.228A pdb=" N GLU f 244 " --> pdb=" O VAL f 240 " (cutoff:3.500A) Processing helix chain 'f' and resid 254 through 262 removed outlier: 4.215A pdb=" N PHE f 259 " --> pdb=" O VAL f 255 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N SER f 260 " --> pdb=" O PHE f 256 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N PHE f 262 " --> pdb=" O LYS f 258 " (cutoff:3.500A) Processing helix chain 'f' and resid 265 through 280 removed outlier: 3.663A pdb=" N ALA f 269 " --> pdb=" O ALA f 265 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU f 270 " --> pdb=" O LEU f 266 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLU f 279 " --> pdb=" O MET f 275 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ASP f 280 " --> pdb=" O GLU f 276 " (cutoff:3.500A) Processing helix chain 'f' and resid 283 through 294 removed outlier: 3.854A pdb=" N VAL f 290 " --> pdb=" O LYS f 286 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N LYS f 292 " --> pdb=" O VAL f 288 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLN f 293 " --> pdb=" O VAL f 289 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N MET f 294 " --> pdb=" O VAL f 290 " (cutoff:3.500A) Processing helix chain 'f' and resid 311 through 322 removed outlier: 4.835A pdb=" N GLU f 315 " --> pdb=" O VAL f 311 " (cutoff:3.500A) removed outlier: 5.684A pdb=" N LEU f 317 " --> pdb=" O GLU f 313 " (cutoff:3.500A) removed outlier: 5.543A pdb=" N THR f 318 " --> pdb=" O TYR f 314 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N GLU f 319 " --> pdb=" O GLU f 315 " (cutoff:3.500A) Processing helix chain 'f' and resid 323 through 340 removed outlier: 4.101A pdb=" N ALA f 332 " --> pdb=" O SER f 328 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLU f 336 " --> pdb=" O ALA f 332 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N LEU f 337 " --> pdb=" O LEU f 333 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP f 338 " --> pdb=" O ALA f 334 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE f 339 " --> pdb=" O ARG f 335 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N MET f 340 " --> pdb=" O GLU f 336 " (cutoff:3.500A) Processing helix chain 'f' and resid 346 through 360 removed outlier: 4.215A pdb=" N LYS f 350 " --> pdb=" O ASP f 346 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N LEU f 353 " --> pdb=" O TYR f 349 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N GLU f 354 " --> pdb=" O LYS f 350 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N ASN f 355 " --> pdb=" O THR f 351 " (cutoff:3.500A) removed outlier: 7.220A pdb=" N ASN f 356 " --> pdb=" O HIS f 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N ARG f 357 " --> pdb=" O LEU f 353 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N GLY f 359 " --> pdb=" O ASN f 355 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N GLY f 360 " --> pdb=" O ASN f 356 " (cutoff:3.500A) Processing helix chain 'f' and resid 367 through 380 removed outlier: 4.169A pdb=" N ASN f 371 " --> pdb=" O SER f 367 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU f 372 " --> pdb=" O ALA f 368 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ALA f 373 " --> pdb=" O ARG f 369 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N PHE f 376 " --> pdb=" O LEU f 372 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL f 377 " --> pdb=" O ALA f 373 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ASN f 378 " --> pdb=" O SER f 374 " (cutoff:3.500A) Processing helix chain 'f' and resid 392 through 402 removed outlier: 3.574A pdb=" N TRP f 398 " --> pdb=" O ASP f 394 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TYR f 400 " --> pdb=" O ASN f 396 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS f 401 " --> pdb=" O LYS f 397 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASN f 402 " --> pdb=" O TRP f 398 " (cutoff:3.500A) Processing helix chain 'f' and resid 403 through 419 removed outlier: 3.599A pdb=" N ALA f 411 " --> pdb=" O MET f 407 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LEU f 414 " --> pdb=" O ALA f 410 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLY f 415 " --> pdb=" O ALA f 411 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N MET f 416 " --> pdb=" O ALA f 412 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU f 419 " --> pdb=" O GLY f 415 " (cutoff:3.500A) Processing helix chain 'f' and resid 424 through 433 removed outlier: 3.823A pdb=" N ILE f 429 " --> pdb=" O GLY f 425 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP f 430 " --> pdb=" O LEU f 426 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N LYS f 431 " --> pdb=" O THR f 427 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N TYR f 432 " --> pdb=" O GLN f 428 " (cutoff:3.500A) Processing helix chain 'f' and resid 437 through 453 removed outlier: 3.778A pdb=" N SER f 442 " --> pdb=" O ASP f 438 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY f 443 " --> pdb=" O TYR f 439 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N GLY f 449 " --> pdb=" O LEU f 445 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE f 450 " --> pdb=" O LEU f 446 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASN f 452 " --> pdb=" O CYS f 448 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N SER f 453 " --> pdb=" O GLY f 449 " (cutoff:3.500A) Processing helix chain 'f' and resid 463 through 472 removed outlier: 3.692A pdb=" N SER f 467 " --> pdb=" O LEU f 463 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU f 471 " --> pdb=" O SER f 467 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N HIS f 472 " --> pdb=" O ASP f 468 " (cutoff:3.500A) Processing helix chain 'f' and resid 475 through 490 removed outlier: 4.196A pdb=" N LEU f 479 " --> pdb=" O ASN f 475 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N SER f 481 " --> pdb=" O MET f 477 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ILE f 482 " --> pdb=" O ARG f 478 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N PHE f 483 " --> pdb=" O LEU f 479 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N GLY f 484 " --> pdb=" O GLY f 480 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N LEU f 485 " --> pdb=" O SER f 481 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLY f 486 " --> pdb=" O ILE f 482 " (cutoff:3.500A) Processing helix chain 'f' and resid 494 through 507 removed outlier: 4.188A pdb=" N LEU f 498 " --> pdb=" O ARG f 494 " (cutoff:3.500A) Proline residue: f 503 - end of helix Processing helix chain 'f' and resid 511 through 527 removed outlier: 3.636A pdb=" N VAL f 517 " --> pdb=" O GLU f 513 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA f 519 " --> pdb=" O ALA f 515 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU f 520 " --> pdb=" O GLY f 516 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N MET f 524 " --> pdb=" O LEU f 520 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE f 525 " --> pdb=" O ALA f 521 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA f 526 " --> pdb=" O CYS f 522 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N VAL f 527 " --> pdb=" O GLY f 523 " (cutoff:3.500A) Processing helix chain 'f' and resid 530 through 549 removed outlier: 4.009A pdb=" N VAL f 534 " --> pdb=" O CYS f 530 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLN f 540 " --> pdb=" O SER f 536 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N SER f 546 " --> pdb=" O ILE f 542 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N GLU f 547 " --> pdb=" O MET f 543 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N THR f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N GLU f 549 " --> pdb=" O LYS f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 551 through 567 removed outlier: 4.216A pdb=" N ALA f 555 " --> pdb=" O LYS f 551 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N TRP f 557 " --> pdb=" O THR f 553 " (cutoff:3.500A) Proline residue: f 559 - end of helix removed outlier: 4.288A pdb=" N LEU f 562 " --> pdb=" O LEU f 558 " (cutoff:3.500A) Processing helix chain 'f' and resid 572 through 583 removed outlier: 4.219A pdb=" N ILE f 576 " --> pdb=" O ALA f 572 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU f 580 " --> pdb=" O ILE f 576 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N GLU f 581 " --> pdb=" O LEU f 577 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL f 582 " --> pdb=" O ALA f 578 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N VAL f 583 " --> pdb=" O ALA f 579 " (cutoff:3.500A) Processing helix chain 'f' and resid 585 through 601 removed outlier: 5.364A pdb=" N ALA f 591 " --> pdb=" O PHE f 587 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N ASN f 592 " --> pdb=" O ARG f 588 " (cutoff:3.500A) removed outlier: 5.016A pdb=" N THR f 593 " --> pdb=" O SER f 589 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N LEU f 594 " --> pdb=" O PHE f 590 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N VAL f 595 " --> pdb=" O ALA f 591 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ASP f 596 " --> pdb=" O ASN f 592 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N VAL f 597 " --> pdb=" O THR f 593 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ALA f 599 " --> pdb=" O VAL f 595 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N TYR f 600 " --> pdb=" O ASP f 596 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ALA f 601 " --> pdb=" O VAL f 597 " (cutoff:3.500A) Processing helix chain 'f' and resid 605 through 615 removed outlier: 3.752A pdb=" N VAL f 609 " --> pdb=" O ASN f 605 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN f 611 " --> pdb=" O LEU f 607 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N ILE f 615 " --> pdb=" O GLN f 611 " (cutoff:3.500A) Processing helix chain 'f' and resid 625 through 644 removed outlier: 3.661A pdb=" N ASP f 636 " --> pdb=" O LYS f 632 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LYS f 637 " --> pdb=" O GLU f 633 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ASP f 638 " --> pdb=" O LYS f 634 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N LYS f 639 " --> pdb=" O LYS f 635 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N LYS f 640 " --> pdb=" O ASP f 636 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N GLU f 641 " --> pdb=" O LYS f 637 " (cutoff:3.500A) removed outlier: 7.135A pdb=" N ALA f 642 " --> pdb=" O ASP f 638 " (cutoff:3.500A) Proline residue: f 643 - end of helix Processing helix chain 'f' and resid 645 through 658 removed outlier: 3.623A pdb=" N HIS f 649 " --> pdb=" O ASP f 645 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N GLN f 650 " --> pdb=" O MET f 646 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N VAL f 654 " --> pdb=" O GLN f 650 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N GLY f 656 " --> pdb=" O VAL f 652 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ILE f 657 " --> pdb=" O ALA f 653 " (cutoff:3.500A) Processing helix chain 'f' and resid 664 through 669 removed outlier: 4.675A pdb=" N ALA f 668 " --> pdb=" O GLU f 664 " (cutoff:3.500A) Processing helix chain 'f' and resid 672 through 679 removed outlier: 3.542A pdb=" N GLY f 676 " --> pdb=" O LEU f 672 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU f 679 " --> pdb=" O PHE f 675 " (cutoff:3.500A) Processing helix chain 'f' and resid 683 through 695 removed outlier: 3.950A pdb=" N ALA f 689 " --> pdb=" O THR f 685 " (cutoff:3.500A) Proline residue: f 691 - end of helix Processing helix chain 'f' and resid 702 through 716 removed outlier: 4.517A pdb=" N ILE f 706 " --> pdb=" O PRO f 702 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N SER f 711 " --> pdb=" O LEU f 707 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LYS f 712 " --> pdb=" O ASP f 708 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N ASP f 716 " --> pdb=" O LYS f 712 " (cutoff:3.500A) Processing helix chain 'f' and resid 721 through 736 removed outlier: 4.574A pdb=" N SER f 725 " --> pdb=" O VAL f 721 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N MET f 729 " --> pdb=" O SER f 725 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER f 734 " --> pdb=" O GLY f 730 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N GLY f 735 " --> pdb=" O MET f 731 " (cutoff:3.500A) Processing helix chain 'f' and resid 742 through 753 removed outlier: 4.255A pdb=" N GLN f 747 " --> pdb=" O ALA f 743 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N HIS f 752 " --> pdb=" O LEU f 748 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N ALA f 753 " --> pdb=" O ALA f 749 " (cutoff:3.500A) Processing helix chain 'f' and resid 773 through 786 removed outlier: 6.259A pdb=" N THR f 777 " --> pdb=" O LYS f 773 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU f 778 " --> pdb=" O GLY f 774 " (cutoff:3.500A) Proline residue: f 780 - end of helix removed outlier: 5.440A pdb=" N GLN f 786 " --> pdb=" O HIS f 782 " (cutoff:3.500A) Processing helix chain 'f' and resid 794 through 801 removed outlier: 4.634A pdb=" N THR f 798 " --> pdb=" O ALA f 794 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N LEU f 800 " --> pdb=" O LEU f 796 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N VAL f 801 " --> pdb=" O LEU f 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 41 through 64 removed outlier: 3.792A pdb=" N LYS A 46 " --> pdb=" O SER A 42 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N VAL A 48 " --> pdb=" O GLN A 44 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE A 52 " --> pdb=" O VAL A 48 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N LYS A 57 " --> pdb=" O GLN A 53 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE A 59 " --> pdb=" O LEU A 55 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N LEU A 62 " --> pdb=" O LYS A 58 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLY A 64 " --> pdb=" O ASN A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 74 through 83 removed outlier: 3.994A pdb=" N TRP A 78 " --> pdb=" O PRO A 74 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ASP A 79 " --> pdb=" O PRO A 75 " (cutoff:3.500A) removed outlier: 7.277A pdb=" N LEU A 80 " --> pdb=" O ALA A 76 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ALA A 81 " --> pdb=" O LEU A 77 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ALA A 82 " --> pdb=" O TRP A 78 " (cutoff:3.500A) removed outlier: 5.146A pdb=" N ASP A 83 " --> pdb=" O ASP A 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 74 through 83' Processing helix chain 'A' and resid 84 through 90 removed outlier: 4.043A pdb=" N GLU A 90 " --> pdb=" O THR A 86 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 165 removed outlier: 4.064A pdb=" N THR A 162 " --> pdb=" O ASP A 158 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N MET A 164 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLN A 165 " --> pdb=" O VAL A 161 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 178 removed outlier: 4.084A pdb=" N VAL A 177 " --> pdb=" O THR A 173 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLY A 178 " --> pdb=" O TYR A 174 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 173 through 178' Processing helix chain 'A' and resid 180 through 197 removed outlier: 4.490A pdb=" N VAL A 190 " --> pdb=" O LYS A 186 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU A 192 " --> pdb=" O ARG A 188 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N THR A 193 " --> pdb=" O GLU A 189 " (cutoff:3.500A) Proline residue: A 194 - end of helix Processing helix chain 'A' and resid 198 through 205 removed outlier: 4.722A pdb=" N VAL A 202 " --> pdb=" O PRO A 198 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU A 204 " --> pdb=" O ARG A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 233 removed outlier: 3.544A pdb=" N ALA A 228 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N VAL A 229 " --> pdb=" O CYS A 225 " (cutoff:3.500A) Processing helix chain 'A' and resid 241 through 246 removed outlier: 4.457A pdb=" N LEU A 245 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N VAL A 246 " --> pdb=" O GLY A 242 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 241 through 246' Processing helix chain 'A' and resid 251 through 268 removed outlier: 3.710A pdb=" N ARG A 255 " --> pdb=" O GLY A 251 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N MET A 256 " --> pdb=" O GLU A 252 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL A 257 " --> pdb=" O GLY A 253 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG A 258 " --> pdb=" O ALA A 254 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR A 266 " --> pdb=" O GLU A 262 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LYS A 267 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N LYS A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 276 through 281 removed outlier: 4.567A pdb=" N ILE A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 292 through 307 removed outlier: 3.968A pdb=" N GLN A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG A 297 " --> pdb=" O ASN A 293 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N THR A 298 " --> pdb=" O GLU A 294 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU A 306 " --> pdb=" O LEU A 302 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 333 Processing helix chain 'A' and resid 347 through 360 removed outlier: 5.722A pdb=" N ARG A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ARG A 360 " --> pdb=" O LYS A 356 " (cutoff:3.500A) Processing helix chain 'A' and resid 369 through 378 removed outlier: 4.203A pdb=" N LEU A 373 " --> pdb=" O ARG A 369 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU A 376 " --> pdb=" O LEU A 372 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N CYS A 377 " --> pdb=" O LEU A 373 " (cutoff:3.500A) Proline residue: A 378 - end of helix Processing helix chain 'A' and resid 381 through 400 removed outlier: 3.512A pdb=" N ILE A 385 " --> pdb=" O THR A 381 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N MET A 394 " --> pdb=" O THR A 390 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ALA A 396 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ALA A 399 " --> pdb=" O PHE A 395 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N ARG A 400 " --> pdb=" O ALA A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 removed outlier: 3.539A pdb=" N PHE A 409 " --> pdb=" O THR A 405 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ASN A 414 " --> pdb=" O LEU A 410 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N LYS A 415 " --> pdb=" O GLU A 411 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 430 removed outlier: 4.647A pdb=" N TYR A 429 " --> pdb=" O ALA A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 418 through 423 removed outlier: 4.322A pdb=" N ALA A 421 " --> pdb=" O LYS A 418 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N LYS A 422 " --> pdb=" O SER A 419 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 86 removed outlier: 3.601A pdb=" N LEU B 65 " --> pdb=" O LYS B 61 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASN B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLN B 82 " --> pdb=" O PHE B 78 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLN B 84 " --> pdb=" O ARG B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 104 removed outlier: 5.163A pdb=" N ARG B 96 " --> pdb=" O GLN B 92 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N GLY B 104 " --> pdb=" O ASP B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 168 through 175 removed outlier: 3.503A pdb=" N THR B 172 " --> pdb=" O ASP B 168 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N VAL B 173 " --> pdb=" O PRO B 169 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 188 removed outlier: 4.443A pdb=" N ILE B 187 " --> pdb=" O THR B 183 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N GLY B 188 " --> pdb=" O TYR B 184 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 183 through 188' Processing helix chain 'B' and resid 190 through 201 removed outlier: 5.609A pdb=" N ILE B 194 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N GLN B 195 " --> pdb=" O ASP B 191 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N GLU B 196 " --> pdb=" O ASN B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 202 through 207 Processing helix chain 'B' and resid 208 through 215 removed outlier: 5.363A pdb=" N GLU B 212 " --> pdb=" O PRO B 208 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N MET B 214 " --> pdb=" O TYR B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 231 through 243 removed outlier: 3.682A pdb=" N ALA B 236 " --> pdb=" O LYS B 232 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N ALA B 238 " --> pdb=" O LEU B 234 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 256 removed outlier: 4.079A pdb=" N LEU B 255 " --> pdb=" O VAL B 251 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ILE B 256 " --> pdb=" O GLY B 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 251 through 256' Processing helix chain 'B' and resid 261 through 278 removed outlier: 3.691A pdb=" N HIS B 277 " --> pdb=" O VAL B 273 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ALA B 278 " --> pdb=" O ALA B 274 " (cutoff:3.500A) Processing helix chain 'B' and resid 286 through 293 removed outlier: 4.646A pdb=" N ILE B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N GLY B 291 " --> pdb=" O ILE B 287 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LYS B 293 " --> pdb=" O ALA B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 318 removed outlier: 3.637A pdb=" N ILE B 305 " --> pdb=" O GLY B 301 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ARG B 307 " --> pdb=" O ARG B 303 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ASP B 317 " --> pdb=" O LEU B 313 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.799A pdb=" N ILE B 342 " --> pdb=" O ASP B 338 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ARG B 343 " --> pdb=" O PRO B 339 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 338 through 343' Processing helix chain 'B' and resid 357 through 370 removed outlier: 4.070A pdb=" N LYS B 362 " --> pdb=" O GLU B 358 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ARG B 363 " --> pdb=" O LYS B 359 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER B 370 " --> pdb=" O GLN B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 379 through 387 removed outlier: 4.018A pdb=" N LEU B 383 " --> pdb=" O THR B 379 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N MET B 385 " --> pdb=" O ASP B 381 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ALA B 386 " --> pdb=" O ASP B 382 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N LYS B 387 " --> pdb=" O LEU B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 410 removed outlier: 3.637A pdb=" N ILE B 395 " --> pdb=" O SER B 391 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LYS B 396 " --> pdb=" O GLY B 392 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG B 408 " --> pdb=" O LEU B 404 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLU B 409 " --> pdb=" O MET B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 415 through 427 removed outlier: 4.023A pdb=" N PHE B 419 " --> pdb=" O THR B 415 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU B 424 " --> pdb=" O LYS B 420 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASN B 425 " --> pdb=" O LYS B 421 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 24 Processing helix chain 'C' and resid 29 through 65 removed outlier: 4.397A pdb=" N LEU C 33 " --> pdb=" O GLU C 29 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ILE C 34 " --> pdb=" O GLU C 30 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ASP C 37 " --> pdb=" O LEU C 33 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLN C 40 " --> pdb=" O ASN C 36 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ALA C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU C 52 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLN C 64 " --> pdb=" O ARG C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 109 removed outlier: 5.090A pdb=" N THR C 109 " --> pdb=" O ILE C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 142 Processing helix chain 'C' and resid 147 through 152 removed outlier: 4.245A pdb=" N ILE C 151 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N GLY C 152 " --> pdb=" O TYR C 148 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 147 through 152' Processing helix chain 'C' and resid 154 through 171 removed outlier: 3.507A pdb=" N LYS C 159 " --> pdb=" O ASP C 155 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU C 163 " --> pdb=" O LYS C 159 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL C 164 " --> pdb=" O GLU C 160 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N LEU C 167 " --> pdb=" O GLU C 163 " (cutoff:3.500A) Proline residue: C 168 - end of helix Processing helix chain 'C' and resid 172 through 179 removed outlier: 4.050A pdb=" N GLU C 176 " --> pdb=" O PRO C 172 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LEU C 178 " --> pdb=" O LEU C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 208 removed outlier: 3.524A pdb=" N ALA C 204 " --> pdb=" O ALA C 200 " (cutoff:3.500A) Processing helix chain 'C' and resid 217 through 225 removed outlier: 4.540A pdb=" N GLN C 221 " --> pdb=" O SER C 217 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LYS C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N PHE C 223 " --> pdb=" O LEU C 219 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ILE C 224 " --> pdb=" O VAL C 220 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 242 removed outlier: 4.686A pdb=" N VAL C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N MET C 237 " --> pdb=" O GLU C 233 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU C 240 " --> pdb=" O VAL C 236 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALA C 242 " --> pdb=" O ALA C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 283 removed outlier: 3.866A pdb=" N LEU C 274 " --> pdb=" O GLN C 270 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N GLN C 279 " --> pdb=" O GLU C 275 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASP C 281 " --> pdb=" O LEU C 277 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N GLY C 282 " --> pdb=" O ASN C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 307 Processing helix chain 'C' and resid 321 through 335 removed outlier: 3.546A pdb=" N LEU C 326 " --> pdb=" O GLU C 322 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ASP C 327 " --> pdb=" O GLU C 323 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ILE C 328 " --> pdb=" O ALA C 324 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU C 329 " --> pdb=" O ARG C 325 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ARG C 334 " --> pdb=" O LYS C 330 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N LYS C 335 " --> pdb=" O ILE C 331 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 352 removed outlier: 3.811A pdb=" N ILE C 347 " --> pdb=" O ASN C 343 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU C 350 " --> pdb=" O LYS C 346 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N MET C 351 " --> pdb=" O ILE C 347 " (cutoff:3.500A) Proline residue: C 352 - end of helix Processing helix chain 'C' and resid 355 through 374 removed outlier: 4.270A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N LYS C 360 " --> pdb=" O GLY C 356 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU C 365 " --> pdb=" O GLY C 361 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLY C 367 " --> pdb=" O CYS C 363 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N MET C 368 " --> pdb=" O THR C 364 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N TYR C 369 " --> pdb=" O GLU C 365 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA C 370 " --> pdb=" O ALA C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 379 through 397 removed outlier: 3.910A pdb=" N PHE C 383 " --> pdb=" O THR C 379 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLU C 384 " --> pdb=" O GLN C 380 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ALA C 388 " --> pdb=" O GLU C 384 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS C 389 " --> pdb=" O MET C 385 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLN C 392 " --> pdb=" O ALA C 388 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS C 393 " --> pdb=" O LYS C 389 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N LYS C 397 " --> pdb=" O LYS C 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 40 through 76 removed outlier: 4.195A pdb=" N TYR D 44 " --> pdb=" O LEU D 40 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS D 45 " --> pdb=" O TYR D 41 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LEU D 47 " --> pdb=" O ARG D 43 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N GLU D 50 " --> pdb=" O LYS D 46 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N LEU D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N VAL D 56 " --> pdb=" O GLU D 52 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N GLN D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU D 58 " --> pdb=" O LEU D 54 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU D 64 " --> pdb=" O TYR D 60 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N LYS D 66 " --> pdb=" O LYS D 62 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU D 68 " --> pdb=" O GLU D 64 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N LYS D 69 " --> pdb=" O GLN D 65 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N HIS D 74 " --> pdb=" O LYS D 70 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA D 75 " --> pdb=" O GLU D 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 removed outlier: 4.132A pdb=" N ILE D 167 " --> pdb=" O MET D 163 " (cutoff:3.500A) removed outlier: 5.171A pdb=" N GLY D 168 " --> pdb=" O TYR D 164 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 163 through 168' Processing helix chain 'D' and resid 170 through 187 removed outlier: 3.630A pdb=" N GLN D 175 " --> pdb=" O ASP D 171 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ARG D 178 " --> pdb=" O LYS D 174 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ALA D 180 " --> pdb=" O GLU D 176 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLU D 182 " --> pdb=" O ARG D 178 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N LEU D 183 " --> pdb=" O GLU D 179 " (cutoff:3.500A) Proline residue: D 184 - end of helix Processing helix chain 'D' and resid 188 through 195 Processing helix chain 'D' and resid 211 through 223 removed outlier: 3.523A pdb=" N ALA D 216 " --> pdb=" O LYS D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 241 through 257 removed outlier: 3.907A pdb=" N VAL D 250 " --> pdb=" O MET D 246 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N PHE D 251 " --> pdb=" O VAL D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 271 removed outlier: 4.356A pdb=" N ILE D 270 " --> pdb=" O GLU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 279 through 299 removed outlier: 6.254A pdb=" N ARG D 283 " --> pdb=" O THR D 279 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N VAL D 285 " --> pdb=" O ALA D 281 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU D 291 " --> pdb=" O ARG D 287 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU D 292 " --> pdb=" O ILE D 288 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ASP D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N PHE D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 318 through 323 removed outlier: 3.859A pdb=" N LEU D 322 " --> pdb=" O ASP D 318 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ARG D 323 " --> pdb=" O PRO D 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 318 through 323' Processing helix chain 'D' and resid 338 through 353 removed outlier: 4.210A pdb=" N LEU D 343 " --> pdb=" O ARG D 339 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ILE D 344 " --> pdb=" O GLN D 340 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N PHE D 345 " --> pdb=" O LYS D 341 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N LYS D 351 " --> pdb=" O THR D 347 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N MET D 352 " --> pdb=" O ILE D 348 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N ASN D 353 " --> pdb=" O THR D 349 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 366 removed outlier: 5.349A pdb=" N TYR D 363 " --> pdb=" O ASP D 359 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) Processing helix chain 'D' and resid 371 through 390 removed outlier: 4.394A pdb=" N ILE D 375 " --> pdb=" O SER D 371 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N ASN D 376 " --> pdb=" O GLY D 372 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N SER D 377 " --> pdb=" O ALA D 373 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET D 384 " --> pdb=" O GLN D 380 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU D 389 " --> pdb=" O LEU D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 408 removed outlier: 3.940A pdb=" N PHE D 399 " --> pdb=" O LEU D 395 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU D 400 " --> pdb=" O ALA D 396 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS D 401 " --> pdb=" O LYS D 397 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR D 405 " --> pdb=" O LYS D 401 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ILE D 407 " --> pdb=" O TYR D 403 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N LYS D 408 " --> pdb=" O LYS D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 231 through 237 removed outlier: 5.223A pdb=" N PHE D 235 " --> pdb=" O GLY D 232 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N VAL D 236 " --> pdb=" O SER D 233 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLN D 237 " --> pdb=" O GLU D 234 " (cutoff:3.500A) Processing helix chain 'E' and resid 17 through 49 removed outlier: 3.571A pdb=" N GLU E 21 " --> pdb=" O LEU E 17 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE E 22 " --> pdb=" O GLU E 18 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLY E 24 " --> pdb=" O LYS E 20 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N ARG E 25 " --> pdb=" O GLU E 21 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU E 26 " --> pdb=" O ILE E 22 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLU E 28 " --> pdb=" O GLY E 24 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLN E 32 " --> pdb=" O GLU E 28 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU E 33 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N LEU E 36 " --> pdb=" O GLN E 32 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N SER E 43 " --> pdb=" O GLN E 39 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASP E 46 " --> pdb=" O LYS E 42 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU E 47 " --> pdb=" O SER E 43 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS E 48 " --> pdb=" O GLU E 44 " (cutoff:3.500A) Processing helix chain 'E' and resid 116 through 125 removed outlier: 3.667A pdb=" N TYR E 120 " --> pdb=" O ASP E 116 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N HIS E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N GLU E 125 " --> pdb=" O ASN E 121 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 136 removed outlier: 3.782A pdb=" N ILE E 135 " --> pdb=" O SER E 131 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N GLY E 136 " --> pdb=" O TYR E 132 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 131 through 136' Processing helix chain 'E' and resid 138 through 155 removed outlier: 4.333A pdb=" N VAL E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ILE E 149 " --> pdb=" O LEU E 145 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N LEU E 151 " --> pdb=" O GLU E 147 " (cutoff:3.500A) Proline residue: E 152 - end of helix Processing helix chain 'E' and resid 156 through 163 Processing helix chain 'E' and resid 179 through 192 removed outlier: 3.901A pdb=" N ALA E 184 " --> pdb=" O LYS E 180 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER E 189 " --> pdb=" O ARG E 185 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N GLN E 190 " --> pdb=" O ALA E 186 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LEU E 191 " --> pdb=" O VAL E 187 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP E 192 " --> pdb=" O ALA E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 6.893A pdb=" N ILE E 203 " --> pdb=" O VAL E 199 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N VAL E 204 " --> pdb=" O SER E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 209 through 226 removed outlier: 3.832A pdb=" N LEU E 214 " --> pdb=" O GLU E 210 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ILE E 215 " --> pdb=" O SER E 211 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N PHE E 219 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLN E 226 " --> pdb=" O ALA E 222 " (cutoff:3.500A) Processing helix chain 'E' and resid 247 through 266 removed outlier: 4.322A pdb=" N ARG E 251 " --> pdb=" O THR E 247 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N GLU E 252 " --> pdb=" O SER E 248 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ILE E 253 " --> pdb=" O ALA E 249 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLN E 254 " --> pdb=" O ASP E 250 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU E 260 " --> pdb=" O THR E 256 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN E 262 " --> pdb=" O MET E 258 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ASP E 265 " --> pdb=" O LEU E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 291 Processing helix chain 'E' and resid 305 through 318 removed outlier: 3.881A pdb=" N GLY E 318 " --> pdb=" O LYS E 314 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 336 removed outlier: 4.071A pdb=" N ILE E 331 " --> pdb=" O ASP E 327 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL E 332 " --> pdb=" O TYR E 328 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N ASP E 336 " --> pdb=" O VAL E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 339 through 358 removed outlier: 4.249A pdb=" N LEU E 343 " --> pdb=" O ASN E 339 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ARG E 344 " --> pdb=" O GLY E 340 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLY E 351 " --> pdb=" O CYS E 347 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N MET E 352 " --> pdb=" O THR E 348 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ARG E 356 " --> pdb=" O MET E 352 " (cutoff:3.500A) removed outlier: 5.134A pdb=" N ALA E 357 " --> pdb=" O PHE E 353 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ASP E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) Processing helix chain 'E' and resid 363 through 380 removed outlier: 4.310A pdb=" N PHE E 367 " --> pdb=" O VAL E 363 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N MET E 368 " --> pdb=" O GLN E 364 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ARG E 372 " --> pdb=" O MET E 368 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N ASP E 376 " --> pdb=" O ARG E 372 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LYS E 378 " --> pdb=" O VAL E 374 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N LYS E 379 " --> pdb=" O ALA E 375 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LEU E 380 " --> pdb=" O ASP E 376 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 84 removed outlier: 5.762A pdb=" N LEU F 48 " --> pdb=" O ARG F 44 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ASP F 49 " --> pdb=" O THR F 45 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR F 63 " --> pdb=" O VAL F 59 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ILE F 73 " --> pdb=" O MET F 69 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LYS F 74 " --> pdb=" O LYS F 70 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU F 75 " --> pdb=" O ASP F 71 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU F 78 " --> pdb=" O LYS F 74 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS F 81 " --> pdb=" O SER F 77 " (cutoff:3.500A) Processing helix chain 'F' and resid 141 through 146 removed outlier: 4.539A pdb=" N LEU F 145 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N LYS F 146 " --> pdb=" O ALA F 142 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 141 through 146' Processing helix chain 'F' and resid 169 through 176 removed outlier: 3.680A pdb=" N MET F 175 " --> pdb=" O ARG F 171 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLU F 176 " --> pdb=" O VAL F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 184 through 189 removed outlier: 4.323A pdb=" N ILE F 188 " --> pdb=" O GLN F 184 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N GLY F 189 " --> pdb=" O TYR F 185 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 184 through 189' Processing helix chain 'F' and resid 191 through 208 removed outlier: 3.860A pdb=" N ALA F 201 " --> pdb=" O GLU F 197 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE F 202 " --> pdb=" O LEU F 198 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU F 204 " --> pdb=" O GLU F 200 " (cutoff:3.500A) Proline residue: F 205 - end of helix Processing helix chain 'F' and resid 209 through 216 removed outlier: 3.786A pdb=" N LEU F 215 " --> pdb=" O LYS F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 232 through 245 removed outlier: 4.969A pdb=" N LEU F 236 " --> pdb=" O GLY F 232 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA F 237 " --> pdb=" O LYS F 233 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ALA F 242 " --> pdb=" O ARG F 238 " (cutoff:3.500A) removed outlier: 6.118A pdb=" N LYS F 245 " --> pdb=" O ALA F 241 " (cutoff:3.500A) Processing helix chain 'F' and resid 262 through 279 removed outlier: 3.557A pdb=" N ALA F 271 " --> pdb=" O LEU F 267 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ALA F 279 " --> pdb=" O ALA F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 303 through 318 removed outlier: 5.817A pdb=" N GLN F 307 " --> pdb=" O ASP F 303 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR F 309 " --> pdb=" O GLU F 305 " (cutoff:3.500A) Processing helix chain 'F' and resid 339 through 344 removed outlier: 4.002A pdb=" N LEU F 343 " --> pdb=" O ASP F 339 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ARG F 344 " --> pdb=" O PRO F 340 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 339 through 344' Processing helix chain 'F' and resid 358 through 371 removed outlier: 6.096A pdb=" N ARG F 362 " --> pdb=" O ASN F 358 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N MET F 366 " --> pdb=" O ARG F 362 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ARG F 371 " --> pdb=" O GLN F 367 " (cutoff:3.500A) Processing helix chain 'F' and resid 380 through 389 removed outlier: 3.558A pdb=" N ARG F 386 " --> pdb=" O GLU F 382 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ASP F 389 " --> pdb=" O ALA F 385 " (cutoff:3.500A) Processing helix chain 'F' and resid 392 through 411 removed outlier: 3.863A pdb=" N CYS F 400 " --> pdb=" O CYS F 396 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL F 401 " --> pdb=" O LYS F 397 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA F 407 " --> pdb=" O ALA F 403 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N LEU F 408 " --> pdb=" O GLY F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 416 through 429 removed outlier: 3.823A pdb=" N TYR F 420 " --> pdb=" O THR F 416 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU F 425 " --> pdb=" O MET F 421 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU F 426 " --> pdb=" O GLU F 422 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA F 429 " --> pdb=" O LEU F 425 " (cutoff:3.500A) Processing helix chain 'F' and resid 288 through 293 removed outlier: 5.078A pdb=" N THR F 293 " --> pdb=" O LEU F 288 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 288 through 293' Processing helix chain 'u' and resid 22 through 34 removed outlier: 3.500A pdb=" N VAL u 26 " --> pdb=" O THR u 22 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 42 removed outlier: 3.630A pdb=" N GLN u 41 " --> pdb=" O PRO u 37 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ARG u 42 " --> pdb=" O PRO u 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 37 through 42' Processing helix chain 'u' and resid 55 through 60 removed outlier: 3.760A pdb=" N TYR u 59 " --> pdb=" O THR u 55 " (cutoff:3.500A) Processing helix chain 'w' and resid 22 through 34 removed outlier: 3.501A pdb=" N VAL w 26 " --> pdb=" O THR w 22 " (cutoff:3.500A) Processing helix chain 'w' and resid 37 through 42 removed outlier: 3.630A pdb=" N GLN w 41 " --> pdb=" O PRO w 37 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N ARG w 42 " --> pdb=" O PRO w 38 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 37 through 42' Processing helix chain 'w' and resid 55 through 60 removed outlier: 3.760A pdb=" N TYR w 59 " --> pdb=" O THR w 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 35 removed outlier: 4.025A pdb=" N GLU G 26 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA G 28 " --> pdb=" O GLN G 24 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N LYS G 30 " --> pdb=" O GLU G 26 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ALA G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE G 32 " --> pdb=" O ALA G 28 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ASN G 33 " --> pdb=" O PHE G 29 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLN G 34 " --> pdb=" O LYS G 30 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N GLY G 35 " --> pdb=" O ALA G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 67 removed outlier: 4.515A pdb=" N VAL G 66 " --> pdb=" O ASP G 62 " (cutoff:3.500A) removed outlier: 5.630A pdb=" N THR G 67 " --> pdb=" O SER G 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 62 through 67' Processing helix chain 'G' and resid 83 through 105 removed outlier: 3.624A pdb=" N SER G 89 " --> pdb=" O ALA G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 129 removed outlier: 3.606A pdb=" N VAL G 124 " --> pdb=" O ASP G 120 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N TYR G 125 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR G 126 " --> pdb=" O SER G 122 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N ALA G 129 " --> pdb=" O TYR G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 186 removed outlier: 3.830A pdb=" N LYS G 181 " --> pdb=" O SER G 177 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LYS G 185 " --> pdb=" O LYS G 181 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LYS G 186 " --> pdb=" O LYS G 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 190 through 207 removed outlier: 3.702A pdb=" N CYS G 201 " --> pdb=" O THR G 197 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU G 202 " --> pdb=" O ALA G 198 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N THR G 204 " --> pdb=" O THR G 200 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 244 removed outlier: 3.799A pdb=" N ALA G 243 " --> pdb=" O LEU G 239 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N GLU G 244 " --> pdb=" O VAL G 240 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 35 removed outlier: 4.024A pdb=" N GLU g 26 " --> pdb=" O LEU g 22 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA g 28 " --> pdb=" O GLN g 24 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N LYS g 30 " --> pdb=" O GLU g 26 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ALA g 31 " --> pdb=" O TYR g 27 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE g 32 " --> pdb=" O ALA g 28 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ASN g 33 " --> pdb=" O PHE g 29 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N GLN g 34 " --> pdb=" O LYS g 30 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N GLY g 35 " --> pdb=" O ALA g 31 " (cutoff:3.500A) Processing helix chain 'g' and resid 62 through 67 removed outlier: 4.515A pdb=" N VAL g 66 " --> pdb=" O ASP g 62 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N THR g 67 " --> pdb=" O SER g 63 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 62 through 67' Processing helix chain 'g' and resid 83 through 105 removed outlier: 3.625A pdb=" N SER g 89 " --> pdb=" O ALA g 85 " (cutoff:3.500A) Processing helix chain 'g' and resid 110 through 129 removed outlier: 3.607A pdb=" N VAL g 124 " --> pdb=" O ASP g 120 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N TYR g 125 " --> pdb=" O ILE g 121 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR g 126 " --> pdb=" O SER g 122 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N ALA g 129 " --> pdb=" O TYR g 125 " (cutoff:3.500A) Processing helix chain 'g' and resid 171 through 186 removed outlier: 3.830A pdb=" N LYS g 181 " --> pdb=" O SER g 177 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N LYS g 185 " --> pdb=" O LYS g 181 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LYS g 186 " --> pdb=" O LYS g 182 " (cutoff:3.500A) Processing helix chain 'g' and resid 190 through 207 removed outlier: 3.702A pdb=" N CYS g 201 " --> pdb=" O THR g 197 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LEU g 202 " --> pdb=" O ALA g 198 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N THR g 204 " --> pdb=" O THR g 200 " (cutoff:3.500A) Processing helix chain 'g' and resid 231 through 244 removed outlier: 3.798A pdb=" N ALA g 243 " --> pdb=" O LEU g 239 " (cutoff:3.500A) removed outlier: 5.008A pdb=" N GLU g 244 " --> pdb=" O VAL g 240 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 33 removed outlier: 3.570A pdb=" N ALA H 27 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY H 32 " --> pdb=" O ALA H 28 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N ALA H 33 " --> pdb=" O VAL H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 101 removed outlier: 3.700A pdb=" N TYR H 83 " --> pdb=" O MET H 79 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG H 84 " --> pdb=" O GLY H 80 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL H 85 " --> pdb=" O PRO H 81 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N HIS H 88 " --> pdb=" O ARG H 84 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN H 95 " --> pdb=" O ARG H 91 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N VAL H 100 " --> pdb=" O GLN H 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 124 removed outlier: 3.559A pdb=" N ARG H 113 " --> pdb=" O GLN H 109 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN H 123 " --> pdb=" O GLN H 119 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER H 124 " --> pdb=" O GLU H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 166 through 178 removed outlier: 3.772A pdb=" N THR H 172 " --> pdb=" O VAL H 168 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS H 176 " --> pdb=" O THR H 172 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 199 removed outlier: 3.546A pdb=" N HIS H 189 " --> pdb=" O GLU H 185 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU H 197 " --> pdb=" O LEU H 193 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N SER H 198 " --> pdb=" O THR H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 204 through 209 removed outlier: 4.292A pdb=" N ILE H 208 " --> pdb=" O THR H 204 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N GLU H 209 " --> pdb=" O GLU H 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 204 through 209' Processing helix chain 'H' and resid 222 through 233 removed outlier: 4.737A pdb=" N ALA H 232 " --> pdb=" O ASP H 228 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ILE H 233 " --> pdb=" O TYR H 229 " (cutoff:3.500A) Processing helix chain 'h' and resid 19 through 33 removed outlier: 3.569A pdb=" N ALA h 27 " --> pdb=" O GLU h 23 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLY h 32 " --> pdb=" O ALA h 28 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N ALA h 33 " --> pdb=" O VAL h 29 " (cutoff:3.500A) Processing helix chain 'h' and resid 79 through 101 removed outlier: 3.700A pdb=" N TYR h 83 " --> pdb=" O MET h 79 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG h 84 " --> pdb=" O GLY h 80 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL h 85 " --> pdb=" O PRO h 81 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU h 86 " --> pdb=" O ASP h 82 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N HIS h 88 " --> pdb=" O ARG h 84 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLN h 95 " --> pdb=" O ARG h 91 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL h 100 " --> pdb=" O GLN h 96 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 124 removed outlier: 3.559A pdb=" N ARG h 113 " --> pdb=" O GLN h 109 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN h 123 " --> pdb=" O GLN h 119 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER h 124 " --> pdb=" O GLU h 120 " (cutoff:3.500A) Processing helix chain 'h' and resid 166 through 178 removed outlier: 3.772A pdb=" N THR h 172 " --> pdb=" O VAL h 168 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS h 176 " --> pdb=" O THR h 172 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 199 removed outlier: 3.546A pdb=" N HIS h 189 " --> pdb=" O GLU h 185 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLU h 197 " --> pdb=" O LEU h 193 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N SER h 198 " --> pdb=" O THR h 194 " (cutoff:3.500A) Processing helix chain 'h' and resid 204 through 209 removed outlier: 4.293A pdb=" N ILE h 208 " --> pdb=" O THR h 204 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N GLU h 209 " --> pdb=" O GLU h 205 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 204 through 209' Processing helix chain 'h' and resid 222 through 233 removed outlier: 4.738A pdb=" N ALA h 232 " --> pdb=" O ASP h 228 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N ILE h 233 " --> pdb=" O TYR h 229 " (cutoff:3.500A) Processing helix chain 'I' and resid 2 through 7 removed outlier: 3.921A pdb=" N ASP I 6 " --> pdb=" O SER I 2 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N SER I 7 " --> pdb=" O ARG I 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2 through 7' Processing helix chain 'I' and resid 18 through 31 removed outlier: 4.092A pdb=" N GLU I 22 " --> pdb=" O LEU I 18 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLY I 29 " --> pdb=" O MET I 25 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N HIS I 30 " --> pdb=" O GLU I 26 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N ALA I 31 " --> pdb=" O ALA I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 79 through 102 removed outlier: 3.910A pdb=" N VAL I 85 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASN I 88 " --> pdb=" O ASN I 84 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU I 92 " --> pdb=" O ASN I 88 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN I 95 " --> pdb=" O ARG I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 124 removed outlier: 3.726A pdb=" N VAL I 111 " --> pdb=" O CYS I 107 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA I 113 " --> pdb=" O GLN I 109 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ILE I 117 " --> pdb=" O ALA I 113 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N TYR I 121 " --> pdb=" O ILE I 117 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N THR I 122 " --> pdb=" O LYS I 118 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN I 123 " --> pdb=" O GLN I 119 " (cutoff:3.500A) Processing helix chain 'I' and resid 167 through 179 removed outlier: 3.556A pdb=" N MET I 174 " --> pdb=" O ALA I 170 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN I 177 " --> pdb=" O SER I 173 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N TYR I 179 " --> pdb=" O LEU I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 185 through 201 removed outlier: 5.095A pdb=" N LEU I 190 " --> pdb=" O LEU I 186 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS I 195 " --> pdb=" O ALA I 191 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS I 199 " --> pdb=" O LYS I 195 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 212 removed outlier: 4.090A pdb=" N VAL I 211 " --> pdb=" O SER I 207 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 207 through 212' Processing helix chain 'I' and resid 229 through 251 removed outlier: 3.755A pdb=" N VAL I 233 " --> pdb=" O LYS I 229 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N GLU I 234 " --> pdb=" O GLN I 230 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N GLN I 235 " --> pdb=" O LYS I 231 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU I 236 " --> pdb=" O GLU I 232 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU I 243 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA I 245 " --> pdb=" O GLU I 241 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS I 246 " --> pdb=" O GLU I 242 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N LYS I 251 " --> pdb=" O ALA I 247 " (cutoff:3.500A) Processing helix chain 'i' and resid 2 through 7 removed outlier: 3.921A pdb=" N ASP i 6 " --> pdb=" O SER i 2 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N SER i 7 " --> pdb=" O ARG i 3 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 2 through 7' Processing helix chain 'i' and resid 18 through 31 removed outlier: 4.092A pdb=" N GLU i 22 " --> pdb=" O LEU i 18 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY i 29 " --> pdb=" O MET i 25 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N HIS i 30 " --> pdb=" O GLU i 26 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ALA i 31 " --> pdb=" O ALA i 27 " (cutoff:3.500A) Processing helix chain 'i' and resid 79 through 102 removed outlier: 3.910A pdb=" N VAL i 85 " --> pdb=" O SER i 81 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU i 86 " --> pdb=" O ASP i 82 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASN i 88 " --> pdb=" O ASN i 84 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU i 92 " --> pdb=" O ASN i 88 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE i 93 " --> pdb=" O GLU i 89 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN i 95 " --> pdb=" O ARG i 91 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 124 removed outlier: 3.725A pdb=" N VAL i 111 " --> pdb=" O CYS i 107 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA i 113 " --> pdb=" O GLN i 109 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE i 117 " --> pdb=" O ALA i 113 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N TYR i 121 " --> pdb=" O ILE i 117 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N THR i 122 " --> pdb=" O LYS i 118 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLN i 123 " --> pdb=" O GLN i 119 " (cutoff:3.500A) Processing helix chain 'i' and resid 167 through 179 removed outlier: 3.556A pdb=" N MET i 174 " --> pdb=" O ALA i 170 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N GLN i 177 " --> pdb=" O SER i 173 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N TYR i 179 " --> pdb=" O LEU i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 185 through 201 removed outlier: 5.095A pdb=" N LEU i 190 " --> pdb=" O LEU i 186 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N LYS i 195 " --> pdb=" O ALA i 191 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS i 199 " --> pdb=" O LYS i 195 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 212 removed outlier: 4.090A pdb=" N VAL i 211 " --> pdb=" O SER i 207 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N GLU i 212 " --> pdb=" O ALA i 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 207 through 212' Processing helix chain 'i' and resid 229 through 251 removed outlier: 3.756A pdb=" N VAL i 233 " --> pdb=" O LYS i 229 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N GLU i 234 " --> pdb=" O GLN i 230 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N GLN i 235 " --> pdb=" O LYS i 231 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU i 236 " --> pdb=" O GLU i 232 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU i 243 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA i 245 " --> pdb=" O GLU i 241 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS i 246 " --> pdb=" O GLU i 242 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N LYS i 251 " --> pdb=" O ALA i 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 30 removed outlier: 3.826A pdb=" N GLU J 24 " --> pdb=" O GLU J 20 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA J 25 " --> pdb=" O TYR J 21 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS J 28 " --> pdb=" O GLU J 24 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY J 29 " --> pdb=" O ALA J 25 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N SER J 30 " --> pdb=" O VAL J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 60 removed outlier: 4.137A pdb=" N VAL J 59 " --> pdb=" O ASP J 55 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ARG J 60 " --> pdb=" O GLU J 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 55 through 60' Processing helix chain 'J' and resid 76 through 98 removed outlier: 3.652A pdb=" N ALA J 80 " --> pdb=" O LEU J 76 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N ILE J 82 " --> pdb=" O ALA J 78 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL J 83 " --> pdb=" O ASP J 79 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN J 85 " --> pdb=" O ARG J 81 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL J 89 " --> pdb=" O ASN J 85 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ARG J 95 " --> pdb=" O CYS J 91 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LEU J 96 " --> pdb=" O GLN J 92 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 122 removed outlier: 3.660A pdb=" N THR J 108 " --> pdb=" O VAL J 104 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ARG J 117 " --> pdb=" O SER J 113 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TYR J 118 " --> pdb=" O LEU J 114 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR J 119 " --> pdb=" O LYS J 115 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLN J 120 " --> pdb=" O GLN J 116 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ASN J 122 " --> pdb=" O TYR J 118 " (cutoff:3.500A) Processing helix chain 'J' and resid 164 through 176 removed outlier: 4.352A pdb=" N VAL J 168 " --> pdb=" O GLY J 164 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS J 174 " --> pdb=" O GLU J 170 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASN J 175 " --> pdb=" O PHE J 171 " (cutoff:3.500A) Processing helix chain 'J' and resid 177 through 183 removed outlier: 4.382A pdb=" N ILE J 181 " --> pdb=" O THR J 177 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N GLU J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 5.162A pdb=" N THR J 183 " --> pdb=" O GLU J 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 177 through 183' Processing helix chain 'J' and resid 184 through 199 removed outlier: 3.739A pdb=" N ILE J 188 " --> pdb=" O ASP J 184 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N LYS J 189 " --> pdb=" O ASP J 185 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU J 190 " --> pdb=" O LEU J 186 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N VAL J 198 " --> pdb=" O ALA J 194 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 240 removed outlier: 4.081A pdb=" N ILE J 225 " --> pdb=" O ASN J 221 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N GLU J 226 " --> pdb=" O PRO J 222 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LYS J 236 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLU J 240 " --> pdb=" O LYS J 236 " (cutoff:3.500A) Processing helix chain 'j' and resid 16 through 30 removed outlier: 3.969A pdb=" N GLU j 24 " --> pdb=" O GLU j 20 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA j 25 " --> pdb=" O TYR j 21 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS j 28 " --> pdb=" O GLU j 24 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLY j 29 " --> pdb=" O ALA j 25 " (cutoff:3.500A) removed outlier: 5.739A pdb=" N SER j 30 " --> pdb=" O VAL j 26 " (cutoff:3.500A) Processing helix chain 'j' and resid 55 through 60 removed outlier: 5.614A pdb=" N VAL j 59 " --> pdb=" O ASP j 55 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ARG j 60 " --> pdb=" O GLU j 56 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 55 through 60' Processing helix chain 'j' and resid 76 through 98 removed outlier: 3.522A pdb=" N ALA j 80 " --> pdb=" O LEU j 76 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ARG j 81 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ILE j 82 " --> pdb=" O ALA j 78 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL j 83 " --> pdb=" O ASP j 79 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL j 89 " --> pdb=" O ASN j 85 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLU j 90 " --> pdb=" O ARG j 86 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN j 92 " --> pdb=" O ARG j 88 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ARG j 95 " --> pdb=" O CYS j 91 " (cutoff:3.500A) Processing helix chain 'j' and resid 103 through 122 removed outlier: 3.828A pdb=" N ARG j 117 " --> pdb=" O SER j 113 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N TYR j 118 " --> pdb=" O LEU j 114 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ASN j 122 " --> pdb=" O TYR j 118 " (cutoff:3.500A) Processing helix chain 'j' and resid 164 through 176 removed outlier: 4.227A pdb=" N VAL j 168 " --> pdb=" O GLY j 164 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU j 173 " --> pdb=" O ARG j 169 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LYS j 174 " --> pdb=" O GLU j 170 " (cutoff:3.500A) Processing helix chain 'j' and resid 177 through 183 removed outlier: 4.351A pdb=" N ILE j 181 " --> pdb=" O THR j 177 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N GLU j 182 " --> pdb=" O ASP j 178 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N THR j 183 " --> pdb=" O GLU j 179 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 177 through 183' Processing helix chain 'j' and resid 184 through 199 removed outlier: 3.501A pdb=" N LYS j 189 " --> pdb=" O ASP j 185 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N VAL j 199 " --> pdb=" O LEU j 195 " (cutoff:3.500A) Processing helix chain 'j' and resid 221 through 240 removed outlier: 3.905A pdb=" N ILE j 225 " --> pdb=" O ASN j 221 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N GLU j 226 " --> pdb=" O PRO j 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 35 removed outlier: 4.814A pdb=" N GLU K 25 " --> pdb=" O LEU K 21 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ILE K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N LYS K 32 " --> pdb=" O ILE K 28 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N LEU K 33 " --> pdb=" O GLU K 29 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N GLY K 34 " --> pdb=" O ALA K 30 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N SER K 35 " --> pdb=" O ILE K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 103 removed outlier: 3.566A pdb=" N LYS K 86 " --> pdb=" O ILE K 82 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N THR K 87 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LEU K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 108 through 122 removed outlier: 3.646A pdb=" N ALA K 115 " --> pdb=" O SER K 111 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N LEU K 121 " --> pdb=" O SER K 117 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N GLN K 122 " --> pdb=" O ASN K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 185 removed outlier: 3.504A pdb=" N SER K 179 " --> pdb=" O GLU K 175 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N SER K 180 " --> pdb=" O GLY K 176 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU K 183 " --> pdb=" O SER K 179 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N VAL K 184 " --> pdb=" O SER K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 190 through 206 removed outlier: 3.762A pdb=" N LYS K 196 " --> pdb=" O LYS K 192 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ILE K 201 " --> pdb=" O SER K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 211 through 216 removed outlier: 4.457A pdb=" N ILE K 215 " --> pdb=" O ASN K 211 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N GLU K 216 " --> pdb=" O ALA K 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 211 through 216' Processing helix chain 'K' and resid 231 through 241 removed outlier: 5.240A pdb=" N GLU K 235 " --> pdb=" O LYS K 231 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLU K 236 " --> pdb=" O GLU K 232 " (cutoff:3.500A) removed outlier: 4.978A pdb=" N VAL K 237 " --> pdb=" O GLU K 233 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE K 238 " --> pdb=" O LEU K 234 " (cutoff:3.500A) Processing helix chain 'k' and resid 21 through 35 removed outlier: 4.815A pdb=" N GLU k 25 " --> pdb=" O LEU k 21 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ILE k 31 " --> pdb=" O ALA k 27 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N LYS k 32 " --> pdb=" O ILE k 28 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N LEU k 33 " --> pdb=" O GLU k 29 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N GLY k 34 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N SER k 35 " --> pdb=" O ILE k 31 " (cutoff:3.500A) Processing helix chain 'k' and resid 82 through 103 removed outlier: 3.566A pdb=" N LYS k 86 " --> pdb=" O ILE k 82 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N THR k 87 " --> pdb=" O ALA k 83 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N LEU k 88 " --> pdb=" O ASP k 84 " (cutoff:3.500A) Processing helix chain 'k' and resid 108 through 122 removed outlier: 3.646A pdb=" N ALA k 115 " --> pdb=" O SER k 111 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LEU k 119 " --> pdb=" O ALA k 115 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N LEU k 121 " --> pdb=" O SER k 117 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N GLN k 122 " --> pdb=" O ASN k 118 " (cutoff:3.500A) Processing helix chain 'k' and resid 173 through 185 removed outlier: 3.504A pdb=" N SER k 179 " --> pdb=" O GLU k 175 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N SER k 180 " --> pdb=" O GLY k 176 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU k 183 " --> pdb=" O SER k 179 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N VAL k 184 " --> pdb=" O SER k 180 " (cutoff:3.500A) Processing helix chain 'k' and resid 190 through 206 removed outlier: 3.762A pdb=" N LYS k 196 " --> pdb=" O LYS k 192 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ILE k 201 " --> pdb=" O SER k 197 " (cutoff:3.500A) Processing helix chain 'k' and resid 211 through 216 removed outlier: 4.458A pdb=" N ILE k 215 " --> pdb=" O ASN k 211 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N GLU k 216 " --> pdb=" O ALA k 212 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 211 through 216' Processing helix chain 'k' and resid 231 through 241 removed outlier: 5.240A pdb=" N GLU k 235 " --> pdb=" O LYS k 231 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N GLU k 236 " --> pdb=" O GLU k 232 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N VAL k 237 " --> pdb=" O GLU k 233 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE k 238 " --> pdb=" O LEU k 234 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 33 removed outlier: 3.727A pdb=" N GLU L 27 " --> pdb=" O GLU L 23 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA L 28 " --> pdb=" O TYR L 24 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL L 29 " --> pdb=" O ALA L 25 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS L 30 " --> pdb=" O MET L 26 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLY L 32 " --> pdb=" O ALA L 28 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N SER L 33 " --> pdb=" O VAL L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 77 through 99 removed outlier: 3.622A pdb=" N PHE L 87 " --> pdb=" O LEU L 83 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N SER L 95 " --> pdb=" O GLU L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 123 removed outlier: 3.829A pdb=" N SER L 110 " --> pdb=" O SER L 106 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU L 111 " --> pdb=" O ARG L 107 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ILE L 118 " --> pdb=" O SER L 114 " (cutoff:3.500A) Proline residue: L 119 - end of helix removed outlier: 3.606A pdb=" N ARG L 122 " --> pdb=" O ILE L 118 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N TYR L 123 " --> pdb=" O PRO L 119 " (cutoff:3.500A) Processing helix chain 'L' and resid 164 through 180 removed outlier: 4.883A pdb=" N ALA L 168 " --> pdb=" O ARG L 164 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG L 174 " --> pdb=" O THR L 170 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N HIS L 175 " --> pdb=" O TYR L 171 " (cutoff:3.500A) removed outlier: 5.500A pdb=" N SER L 177 " --> pdb=" O GLU L 173 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N GLU L 178 " --> pdb=" O ARG L 174 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N PHE L 179 " --> pdb=" O HIS L 175 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N MET L 180 " --> pdb=" O MET L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 200 removed outlier: 3.533A pdb=" N LYS L 189 " --> pdb=" O ASN L 185 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ARG L 193 " --> pdb=" O LYS L 189 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU L 197 " --> pdb=" O ARG L 193 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N THR L 198 " --> pdb=" O ALA L 194 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N LEU L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Processing helix chain 'L' and resid 226 through 233 removed outlier: 5.701A pdb=" N SER L 230 " --> pdb=" O ASP L 226 " (cutoff:3.500A) Proline residue: L 231 - end of helix No H-bonds generated for 'chain 'L' and resid 226 through 233' Processing helix chain 'l' and resid 19 through 33 removed outlier: 3.727A pdb=" N GLU l 27 " --> pdb=" O GLU l 23 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA l 28 " --> pdb=" O TYR l 24 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL l 29 " --> pdb=" O ALA l 25 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS l 30 " --> pdb=" O MET l 26 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLY l 32 " --> pdb=" O ALA l 28 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N SER l 33 " --> pdb=" O VAL l 29 " (cutoff:3.500A) Processing helix chain 'l' and resid 77 through 99 removed outlier: 3.623A pdb=" N PHE l 87 " --> pdb=" O LEU l 83 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N SER l 95 " --> pdb=" O GLU l 91 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 123 removed outlier: 3.828A pdb=" N SER l 110 " --> pdb=" O SER l 106 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LEU l 111 " --> pdb=" O ARG l 107 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ILE l 118 " --> pdb=" O SER l 114 " (cutoff:3.500A) Proline residue: l 119 - end of helix removed outlier: 3.606A pdb=" N ARG l 122 " --> pdb=" O ILE l 118 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N TYR l 123 " --> pdb=" O PRO l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 164 through 180 removed outlier: 4.882A pdb=" N ALA l 168 " --> pdb=" O ARG l 164 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARG l 174 " --> pdb=" O THR l 170 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N HIS l 175 " --> pdb=" O TYR l 171 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N SER l 177 " --> pdb=" O GLU l 173 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N GLU l 178 " --> pdb=" O ARG l 174 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N PHE l 179 " --> pdb=" O HIS l 175 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N MET l 180 " --> pdb=" O MET l 176 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 200 removed outlier: 3.532A pdb=" N LYS l 189 " --> pdb=" O ASN l 185 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ARG l 193 " --> pdb=" O LYS l 189 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU l 197 " --> pdb=" O ARG l 193 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N THR l 198 " --> pdb=" O ALA l 194 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N LEU l 199 " --> pdb=" O LEU l 195 " (cutoff:3.500A) Proline residue: l 200 - end of helix Processing helix chain 'l' and resid 226 through 233 removed outlier: 5.702A pdb=" N SER l 230 " --> pdb=" O ASP l 226 " (cutoff:3.500A) Proline residue: l 231 - end of helix No H-bonds generated for 'chain 'l' and resid 226 through 233' Processing helix chain 'M' and resid 20 through 34 removed outlier: 3.594A pdb=" N GLU M 24 " --> pdb=" O VAL M 20 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA M 29 " --> pdb=" O TYR M 25 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N VAL M 30 " --> pdb=" O ALA M 26 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N GLU M 31 " --> pdb=" O MET M 27 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ASN M 32 " --> pdb=" O LYS M 28 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N SER M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N SER M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) Processing helix chain 'M' and resid 80 through 102 removed outlier: 3.570A pdb=" N ILE M 90 " --> pdb=" O SER M 86 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER M 96 " --> pdb=" O ARG M 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 125 removed outlier: 3.791A pdb=" N ASP M 113 " --> pdb=" O LYS M 109 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N TYR M 122 " --> pdb=" O TYR M 118 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N THR M 123 " --> pdb=" O VAL M 119 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N LEU M 124 " --> pdb=" O HIS M 120 " (cutoff:3.500A) removed outlier: 5.065A pdb=" N TYR M 125 " --> pdb=" O ALA M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 168 through 180 removed outlier: 3.627A pdb=" N ALA M 172 " --> pdb=" O ALA M 168 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N GLU M 175 " --> pdb=" O ALA M 171 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE M 176 " --> pdb=" O ALA M 172 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLU M 177 " --> pdb=" O LYS M 173 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N LYS M 178 " --> pdb=" O THR M 174 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU M 179 " --> pdb=" O GLU M 175 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N GLN M 180 " --> pdb=" O ILE M 176 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 201 removed outlier: 5.230A pdb=" N VAL M 190 " --> pdb=" O CYS M 186 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LYS M 191 " --> pdb=" O ARG M 187 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE M 196 " --> pdb=" O GLU M 192 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE M 197 " --> pdb=" O VAL M 193 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N VAL M 200 " --> pdb=" O ILE M 196 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N HIS M 201 " --> pdb=" O ILE M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 202 through 207 removed outlier: 3.694A pdb=" N ASP M 206 " --> pdb=" O ASP M 202 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LYS M 207 " --> pdb=" O GLU M 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 202 through 207' Processing helix chain 'M' and resid 228 through 240 removed outlier: 3.539A pdb=" N ARG M 232 " --> pdb=" O PRO M 228 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N LYS M 240 " --> pdb=" O GLU M 236 " (cutoff:3.500A) Processing helix chain 'm' and resid 20 through 34 removed outlier: 3.593A pdb=" N GLU m 24 " --> pdb=" O VAL m 20 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA m 29 " --> pdb=" O TYR m 25 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL m 30 " --> pdb=" O ALA m 26 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLU m 31 " --> pdb=" O MET m 27 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ASN m 32 " --> pdb=" O LYS m 28 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N SER m 33 " --> pdb=" O ALA m 29 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N SER m 34 " --> pdb=" O VAL m 30 " (cutoff:3.500A) Processing helix chain 'm' and resid 80 through 102 removed outlier: 3.571A pdb=" N ILE m 90 " --> pdb=" O SER m 86 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N SER m 96 " --> pdb=" O ARG m 92 " (cutoff:3.500A) Processing helix chain 'm' and resid 107 through 125 removed outlier: 3.791A pdb=" N ASP m 113 " --> pdb=" O LYS m 109 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N TYR m 122 " --> pdb=" O TYR m 118 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N THR m 123 " --> pdb=" O VAL m 119 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N LEU m 124 " --> pdb=" O HIS m 120 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N TYR m 125 " --> pdb=" O ALA m 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 168 through 180 removed outlier: 3.628A pdb=" N ALA m 172 " --> pdb=" O ALA m 168 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N GLU m 175 " --> pdb=" O ALA m 171 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE m 176 " --> pdb=" O ALA m 172 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLU m 177 " --> pdb=" O LYS m 173 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LYS m 178 " --> pdb=" O THR m 174 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU m 179 " --> pdb=" O GLU m 175 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N GLN m 180 " --> pdb=" O ILE m 176 " (cutoff:3.500A) Processing helix chain 'm' and resid 186 through 201 removed outlier: 5.229A pdb=" N VAL m 190 " --> pdb=" O CYS m 186 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N LYS m 191 " --> pdb=" O ARG m 187 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ILE m 196 " --> pdb=" O GLU m 192 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE m 197 " --> pdb=" O VAL m 193 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N VAL m 200 " --> pdb=" O ILE m 196 " (cutoff:3.500A) removed outlier: 5.686A pdb=" N HIS m 201 " --> pdb=" O ILE m 197 " (cutoff:3.500A) Processing helix chain 'm' and resid 202 through 207 removed outlier: 3.694A pdb=" N ASP m 206 " --> pdb=" O ASP m 202 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N LYS m 207 " --> pdb=" O GLU m 203 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 202 through 207' Processing helix chain 'm' and resid 228 through 240 removed outlier: 3.539A pdb=" N ARG m 232 " --> pdb=" O PRO m 228 " (cutoff:3.500A) removed outlier: 4.896A pdb=" N LYS m 240 " --> pdb=" O GLU m 236 " (cutoff:3.500A) Processing helix chain 'N' and resid 48 through 71 Processing helix chain 'N' and resid 75 through 91 removed outlier: 3.541A pdb=" N PHE N 83 " --> pdb=" O ALA N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 143 removed outlier: 4.534A pdb=" N ILE N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N TYR N 136 " --> pdb=" O SER N 132 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N GLY N 137 " --> pdb=" O SER N 133 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N TYR N 138 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TYR N 143 " --> pdb=" O VAL N 139 " (cutoff:3.500A) Processing helix chain 'N' and resid 148 through 167 removed outlier: 3.509A pdb=" N GLN N 154 " --> pdb=" O GLU N 150 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 71 Processing helix chain 'n' and resid 75 through 91 removed outlier: 3.540A pdb=" N PHE n 83 " --> pdb=" O ALA n 79 " (cutoff:3.500A) Processing helix chain 'n' and resid 131 through 143 removed outlier: 4.534A pdb=" N ILE n 135 " --> pdb=" O GLY n 131 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N TYR n 136 " --> pdb=" O SER n 132 " (cutoff:3.500A) removed outlier: 5.502A pdb=" N GLY n 137 " --> pdb=" O SER n 133 " (cutoff:3.500A) removed outlier: 5.572A pdb=" N TYR n 138 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TYR n 143 " --> pdb=" O VAL n 139 " (cutoff:3.500A) Processing helix chain 'n' and resid 148 through 167 removed outlier: 3.509A pdb=" N GLN n 154 " --> pdb=" O GLU n 150 " (cutoff:3.500A) Processing helix chain 'O' and resid 48 through 71 removed outlier: 3.599A pdb=" N LEU O 58 " --> pdb=" O MET O 54 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N SER O 60 " --> pdb=" O THR O 56 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 91 removed outlier: 3.698A pdb=" N ALA O 79 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N PHE O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG O 89 " --> pdb=" O GLN O 85 " (cutoff:3.500A) Processing helix chain 'O' and resid 130 through 142 removed outlier: 3.536A pdb=" N ALA O 134 " --> pdb=" O GLY O 130 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL O 137 " --> pdb=" O ALA O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 147 through 166 removed outlier: 3.607A pdb=" N GLY O 162 " --> pdb=" O ALA O 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 48 through 71 removed outlier: 3.599A pdb=" N LEU o 58 " --> pdb=" O MET o 54 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N SER o 60 " --> pdb=" O THR o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 91 removed outlier: 3.698A pdb=" N ALA o 79 " --> pdb=" O ARG o 75 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N PHE o 88 " --> pdb=" O LYS o 84 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ARG o 89 " --> pdb=" O GLN o 85 " (cutoff:3.500A) Processing helix chain 'o' and resid 130 through 142 removed outlier: 3.536A pdb=" N ALA o 134 " --> pdb=" O GLY o 130 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL o 137 " --> pdb=" O ALA o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 147 through 166 removed outlier: 3.606A pdb=" N GLY o 162 " --> pdb=" O ALA o 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 2 through 8 removed outlier: 3.951A pdb=" N TYR P 6 " --> pdb=" O SER P 2 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ASN P 7 " --> pdb=" O ILE P 3 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLY P 8 " --> pdb=" O MET P 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 2 through 8' Processing helix chain 'P' and resid 56 through 79 removed outlier: 3.559A pdb=" N GLN P 61 " --> pdb=" O ALA P 57 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA P 64 " --> pdb=" O VAL P 60 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLN P 65 " --> pdb=" O GLN P 61 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LYS P 68 " --> pdb=" O ALA P 64 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU P 73 " --> pdb=" O PHE P 69 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N GLY P 79 " --> pdb=" O GLU P 75 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 99 removed outlier: 3.699A pdb=" N MET P 88 " --> pdb=" O PRO P 84 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N SER P 89 " --> pdb=" O TYR P 85 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N LYS P 98 " --> pdb=" O LEU P 94 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ARG P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 153 removed outlier: 3.553A pdb=" N GLY P 148 " --> pdb=" O GLU P 144 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET P 149 " --> pdb=" O GLN P 145 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N SER P 152 " --> pdb=" O GLY P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 159 through 179 removed outlier: 3.703A pdb=" N ASN P 173 " --> pdb=" O GLN P 169 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA P 174 " --> pdb=" O ALA P 170 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASP P 176 " --> pdb=" O LEU P 172 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ARG P 177 " --> pdb=" O ASN P 173 " (cutoff:3.500A) removed outlier: 5.025A pdb=" N ALA P 179 " --> pdb=" O VAL P 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 2 through 8 removed outlier: 3.951A pdb=" N TYR p 6 " --> pdb=" O SER p 2 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ASN p 7 " --> pdb=" O ILE p 3 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLY p 8 " --> pdb=" O MET p 4 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 2 through 8' Processing helix chain 'p' and resid 56 through 79 removed outlier: 3.560A pdb=" N GLN p 61 " --> pdb=" O ALA p 57 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA p 64 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLN p 65 " --> pdb=" O GLN p 61 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LYS p 68 " --> pdb=" O ALA p 64 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU p 73 " --> pdb=" O PHE p 69 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N GLY p 79 " --> pdb=" O GLU p 75 " (cutoff:3.500A) Processing helix chain 'p' and resid 83 through 99 removed outlier: 3.700A pdb=" N MET p 88 " --> pdb=" O PRO p 84 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N SER p 89 " --> pdb=" O TYR p 85 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N LYS p 98 " --> pdb=" O LEU p 94 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ARG p 99 " --> pdb=" O LEU p 95 " (cutoff:3.500A) Processing helix chain 'p' and resid 142 through 153 removed outlier: 3.553A pdb=" N GLY p 148 " --> pdb=" O GLU p 144 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET p 149 " --> pdb=" O GLN p 145 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N SER p 152 " --> pdb=" O GLY p 148 " (cutoff:3.500A) Processing helix chain 'p' and resid 159 through 179 removed outlier: 3.703A pdb=" N ASN p 173 " --> pdb=" O GLN p 169 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA p 174 " --> pdb=" O ALA p 170 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASP p 176 " --> pdb=" O LEU p 172 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG p 177 " --> pdb=" O ASN p 173 " (cutoff:3.500A) removed outlier: 5.024A pdb=" N ALA p 179 " --> pdb=" O VAL p 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 50 through 72 removed outlier: 4.572A pdb=" N VAL Q 54 " --> pdb=" O ALA Q 50 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLN Q 55 " --> pdb=" O GLY Q 51 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA Q 57 " --> pdb=" O THR Q 53 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN Q 63 " --> pdb=" O TYR Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 76 through 95 removed outlier: 3.506A pdb=" N ARG Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ARG Q 86 " --> pdb=" O ASN Q 82 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN Q 87 " --> pdb=" O PHE Q 83 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ARG Q 93 " --> pdb=" O ALA Q 89 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N SER Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ARG Q 95 " --> pdb=" O CYS Q 91 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 147 removed outlier: 4.473A pdb=" N PHE Q 137 " --> pdb=" O GLY Q 133 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LEU Q 138 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N SER Q 141 " --> pdb=" O PHE Q 137 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ILE Q 142 " --> pdb=" O LEU Q 138 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU Q 143 " --> pdb=" O THR Q 139 " (cutoff:3.500A) Processing helix chain 'Q' and resid 152 through 171 removed outlier: 3.753A pdb=" N GLU Q 158 " --> pdb=" O GLU Q 154 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU Q 166 " --> pdb=" O LYS Q 162 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU Q 167 " --> pdb=" O CYS Q 163 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLN Q 168 " --> pdb=" O LEU Q 164 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS Q 169 " --> pdb=" O GLU Q 165 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N PHE Q 171 " --> pdb=" O LEU Q 167 " (cutoff:3.500A) Processing helix chain 'q' and resid 50 through 72 removed outlier: 4.571A pdb=" N VAL q 54 " --> pdb=" O ALA q 50 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLN q 55 " --> pdb=" O GLY q 51 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA q 57 " --> pdb=" O THR q 53 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN q 63 " --> pdb=" O TYR q 59 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 95 removed outlier: 3.505A pdb=" N ARG q 85 " --> pdb=" O ALA q 81 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ARG q 86 " --> pdb=" O ASN q 82 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN q 87 " --> pdb=" O PHE q 83 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ARG q 93 " --> pdb=" O ALA q 89 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N SER q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N ARG q 95 " --> pdb=" O CYS q 91 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 147 removed outlier: 4.474A pdb=" N PHE q 137 " --> pdb=" O GLY q 133 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LEU q 138 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N SER q 141 " --> pdb=" O PHE q 137 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ILE q 142 " --> pdb=" O LEU q 138 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU q 143 " --> pdb=" O THR q 139 " (cutoff:3.500A) Processing helix chain 'q' and resid 152 through 171 removed outlier: 3.754A pdb=" N GLU q 158 " --> pdb=" O GLU q 154 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLU q 166 " --> pdb=" O LYS q 162 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU q 167 " --> pdb=" O CYS q 163 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLN q 168 " --> pdb=" O LEU q 164 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS q 169 " --> pdb=" O GLU q 165 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N PHE q 171 " --> pdb=" O LEU q 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 48 through 71 removed outlier: 3.515A pdb=" N GLU R 56 " --> pdb=" O CYS R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 75 through 91 removed outlier: 3.872A pdb=" N GLN R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N TYR R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS R 91 " --> pdb=" O VAL R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 143 removed outlier: 3.574A pdb=" N ALA R 135 " --> pdb=" O GLY R 131 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLY R 137 " --> pdb=" O VAL R 133 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N VAL R 138 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG R 141 " --> pdb=" O GLY R 137 " (cutoff:3.500A) Processing helix chain 'R' and resid 148 through 167 Processing helix chain 'R' and resid 191 through 201 removed outlier: 3.855A pdb=" N GLU R 197 " --> pdb=" O ALA R 193 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLY R 201 " --> pdb=" O GLU R 197 " (cutoff:3.500A) Processing helix chain 'r' and resid 48 through 71 removed outlier: 3.516A pdb=" N GLU r 56 " --> pdb=" O CYS r 52 " (cutoff:3.500A) Processing helix chain 'r' and resid 75 through 91 removed outlier: 3.872A pdb=" N GLN r 89 " --> pdb=" O ASN r 85 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N TYR r 90 " --> pdb=" O MET r 86 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LYS r 91 " --> pdb=" O VAL r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 131 through 143 removed outlier: 3.574A pdb=" N ALA r 135 " --> pdb=" O GLY r 131 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLY r 137 " --> pdb=" O VAL r 133 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N VAL r 138 " --> pdb=" O TYR r 134 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG r 141 " --> pdb=" O GLY r 137 " (cutoff:3.500A) Processing helix chain 'r' and resid 148 through 167 Processing helix chain 'r' and resid 191 through 201 removed outlier: 3.854A pdb=" N GLU r 197 " --> pdb=" O ALA r 193 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLY r 201 " --> pdb=" O GLU r 197 " (cutoff:3.500A) Processing helix chain 'S' and resid 57 through 79 removed outlier: 3.555A pdb=" N LYS S 66 " --> pdb=" O LEU S 62 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS S 73 " --> pdb=" O GLU S 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 84 through 100 removed outlier: 3.851A pdb=" N THR S 94 " --> pdb=" O ALA S 90 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ARG S 99 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ARG S 100 " --> pdb=" O LEU S 96 " (cutoff:3.500A) Processing helix chain 'S' and resid 141 through 153 Proline residue: S 147 - end of helix removed outlier: 3.649A pdb=" N ASN S 151 " --> pdb=" O PRO S 147 " (cutoff:3.500A) Processing helix chain 'S' and resid 167 through 186 removed outlier: 3.644A pdb=" N ARG S 173 " --> pdb=" O ASP S 169 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE S 180 " --> pdb=" O LYS S 176 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU S 184 " --> pdb=" O ILE S 180 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG S 185 " --> pdb=" O SER S 181 " (cutoff:3.500A) Processing helix chain 's' and resid 57 through 79 removed outlier: 3.606A pdb=" N THR s 63 " --> pdb=" O GLY s 59 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LYS s 73 " --> pdb=" O GLU s 69 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER s 78 " --> pdb=" O MET s 74 " (cutoff:3.500A) Processing helix chain 's' and resid 84 through 100 removed outlier: 3.788A pdb=" N THR s 94 " --> pdb=" O ALA s 90 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ARG s 99 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N ARG s 100 " --> pdb=" O LEU s 96 " (cutoff:3.500A) Processing helix chain 's' and resid 141 through 153 Proline residue: s 147 - end of helix Processing helix chain 's' and resid 167 through 186 removed outlier: 3.523A pdb=" N ARG s 173 " --> pdb=" O ASP s 169 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ILE s 180 " --> pdb=" O LYS s 176 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER s 181 " --> pdb=" O ASP s 177 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ARG s 185 " --> pdb=" O SER s 181 " (cutoff:3.500A) Processing helix chain 'T' and resid 56 through 78 removed outlier: 3.502A pdb=" N PHE T 60 " --> pdb=" O ASP T 56 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU T 74 " --> pdb=" O MET T 70 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU T 76 " --> pdb=" O ILE T 72 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LEU T 77 " --> pdb=" O ASP T 73 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N GLY T 78 " --> pdb=" O GLU T 74 " (cutoff:3.500A) Processing helix chain 'T' and resid 84 through 103 removed outlier: 3.684A pdb=" N ARG T 99 " --> pdb=" O ALA T 95 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LYS T 102 " --> pdb=" O SER T 98 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET T 103 " --> pdb=" O ARG T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 140 through 157 removed outlier: 4.394A pdb=" N TYR T 144 " --> pdb=" O GLY T 140 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N GLN T 147 " --> pdb=" O ALA T 143 " (cutoff:3.500A) Proline residue: T 148 - end of helix removed outlier: 3.835A pdb=" N VAL T 153 " --> pdb=" O LEU T 149 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LYS T 156 " --> pdb=" O GLU T 152 " (cutoff:3.500A) Processing helix chain 'T' and resid 161 through 180 removed outlier: 3.529A pdb=" N CYS T 172 " --> pdb=" O LEU T 168 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASP T 180 " --> pdb=" O LEU T 176 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 215 removed outlier: 4.813A pdb=" N HIS T 213 " --> pdb=" O TRP T 209 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N MET T 214 " --> pdb=" O ASP T 210 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N ILE T 215 " --> pdb=" O ILE T 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 209 through 215' Processing helix chain 't' and resid 56 through 78 removed outlier: 3.502A pdb=" N PHE t 60 " --> pdb=" O ASP t 56 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLU t 74 " --> pdb=" O MET t 70 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU t 76 " --> pdb=" O ILE t 72 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N LEU t 77 " --> pdb=" O ASP t 73 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N GLY t 78 " --> pdb=" O GLU t 74 " (cutoff:3.500A) Processing helix chain 't' and resid 84 through 103 removed outlier: 3.684A pdb=" N ARG t 99 " --> pdb=" O ALA t 95 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LYS t 102 " --> pdb=" O SER t 98 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET t 103 " --> pdb=" O ARG t 99 " (cutoff:3.500A) Processing helix chain 't' and resid 140 through 157 removed outlier: 4.395A pdb=" N TYR t 144 " --> pdb=" O GLY t 140 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N GLN t 147 " --> pdb=" O ALA t 143 " (cutoff:3.500A) Proline residue: t 148 - end of helix removed outlier: 3.835A pdb=" N VAL t 153 " --> pdb=" O LEU t 149 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LYS t 156 " --> pdb=" O GLU t 152 " (cutoff:3.500A) Processing helix chain 't' and resid 161 through 180 removed outlier: 3.529A pdb=" N CYS t 172 " --> pdb=" O LEU t 168 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASP t 180 " --> pdb=" O LEU t 176 " (cutoff:3.500A) Processing helix chain 't' and resid 209 through 215 removed outlier: 4.813A pdb=" N HIS t 213 " --> pdb=" O TRP t 209 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N MET t 214 " --> pdb=" O ASP t 210 " (cutoff:3.500A) removed outlier: 5.647A pdb=" N ILE t 215 " --> pdb=" O ILE t 211 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 209 through 215' Processing sheet with id= 1, first strand: chain 'U' and resid 801 through 804 No H-bonds generated for sheet with id= 1 Processing sheet with id= 2, first strand: chain 'U' and resid 899 through 902 removed outlier: 5.623A pdb=" N ARG U 899 " --> pdb=" O THR U 917 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'W' and resid 404 through 408 removed outlier: 3.705A pdb=" N ASN W 414 " --> pdb=" O LYS W 405 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ASP W 407 " --> pdb=" O ILE W 412 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N ILE W 412 " --> pdb=" O ASP W 407 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'Y' and resid 345 through 349 removed outlier: 4.189A pdb=" N ILE Y 353 " --> pdb=" O ASP Y 348 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'Z' and resid 8 through 11 Processing sheet with id= 6, first strand: chain 'Z' and resid 36 through 40 Processing sheet with id= 7, first strand: chain 'Z' and resid 120 through 125 removed outlier: 4.588A pdb=" N LEU Z 121 " --> pdb=" O TYR Z 138 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N TYR Z 138 " --> pdb=" O LEU Z 121 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ASP Z 125 " --> pdb=" O PRO Z 134 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'a' and resid 321 through 325 removed outlier: 6.548A pdb=" N LYS a 321 " --> pdb=" O THR a 334 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ARG a 330 " --> pdb=" O ASP a 325 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'b' and resid 6 through 10 removed outlier: 4.473A pdb=" N GLY b 50 " --> pdb=" O THR b 6 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL b 8 " --> pdb=" O GLY b 50 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'b' and resid 107 through 114 removed outlier: 3.700A pdb=" N ASN b 137 " --> pdb=" O MET b 107 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ILE b 109 " --> pdb=" O ASN b 137 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ALA b 111 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N VAL b 113 " --> pdb=" O ILE b 141 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N HIS b 169 " --> pdb=" O VAL b 138 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ILE b 140 " --> pdb=" O HIS b 169 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N VAL b 173 " --> pdb=" O ASN b 142 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'c' and resid 29 through 33 removed outlier: 4.784A pdb=" N GLN c 30 " --> pdb=" O TYR c 65 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N VAL c 67 " --> pdb=" O GLN c 30 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'f' and resid 848 through 852 removed outlier: 4.404A pdb=" N GLN f 848 " --> pdb=" O PRO f 827 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N VAL f 852 " --> pdb=" O ALA f 823 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ALA f 823 " --> pdb=" O VAL f 852 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR f 863 " --> pdb=" O GLN f 826 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'A' and resid 96 through 99 removed outlier: 3.518A pdb=" N VAL A 140 " --> pdb=" O THR A 99 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'A' and resid 111 through 114 removed outlier: 3.654A pdb=" N PHE A 121 " --> pdb=" O ILE A 113 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'A' and resid 235 through 240 removed outlier: 3.945A pdb=" N CYS A 236 " --> pdb=" O ALA A 269 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N CYS A 270 " --> pdb=" O ASN A 314 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N LYS A 210 " --> pdb=" O ILE A 315 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL A 212 " --> pdb=" O VAL A 317 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLY A 216 " --> pdb=" O THR A 321 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'B' and resid 106 through 112 removed outlier: 4.096A pdb=" N HIS B 154 " --> pdb=" O PRO B 106 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER B 108 " --> pdb=" O LEU B 152 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N CYS B 148 " --> pdb=" O LEU B 112 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'B' and resid 114 through 117 No H-bonds generated for sheet with id= 17 Processing sheet with id= 18, first strand: chain 'B' and resid 245 through 250 removed outlier: 3.577A pdb=" N THR B 246 " --> pdb=" O PRO B 279 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLY B 226 " --> pdb=" O THR B 331 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'C' and resid 94 through 98 removed outlier: 6.861A pdb=" N LEU C 86 " --> pdb=" O VAL C 77 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL C 114 " --> pdb=" O GLY C 74 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N CYS C 112 " --> pdb=" O VAL C 76 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N ALA C 115 " --> pdb=" O HIS C 124 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N THR C 122 " --> pdb=" O ARG C 117 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'C' and resid 209 through 214 removed outlier: 3.589A pdb=" N THR C 210 " --> pdb=" O PRO C 243 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ASP C 249 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS C 290 " --> pdb=" O SER C 244 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N ASN C 296 " --> pdb=" O GLU C 250 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLY C 190 " --> pdb=" O THR C 295 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N ARG C 313 " --> pdb=" O GLY C 185 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'D' and resid 87 through 92 removed outlier: 5.638A pdb=" N SER D 129 " --> pdb=" O LEU D 143 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ASP D 141 " --> pdb=" O ALA D 131 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 100 through 105 removed outlier: 4.401A pdb=" N SER D 109 " --> pdb=" O SER D 105 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 226 through 230 removed outlier: 4.329A pdb=" N ALA D 226 " --> pdb=" O PRO D 259 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASP D 265 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N GLY D 206 " --> pdb=" O THR D 311 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ARG D 329 " --> pdb=" O GLY D 201 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 78 through 81 removed outlier: 7.449A pdb=" N ILE E 70 " --> pdb=" O LEU E 61 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N ILE E 56 " --> pdb=" O LEU E 100 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N THR E 96 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ARG E 97 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ARG E 109 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 194 through 198 removed outlier: 5.490A pdb=" N ASN E 194 " --> pdb=" O PRO E 227 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N LYS E 168 " --> pdb=" O VAL E 273 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET E 275 " --> pdb=" O LYS E 168 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY E 174 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ARG E 297 " --> pdb=" O GLY E 169 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'F' and resid 95 through 98 removed outlier: 3.896A pdb=" N CYS F 121 " --> pdb=" O LEU F 97 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N VAL F 123 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL F 153 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VAL F 151 " --> pdb=" O SER F 91 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ASP F 149 " --> pdb=" O VAL F 93 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N GLY F 152 " --> pdb=" O LEU F 161 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU F 159 " --> pdb=" O ASN F 154 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 246 through 252 removed outlier: 3.595A pdb=" N LYS F 327 " --> pdb=" O SER F 281 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 221 " --> pdb=" O VAL F 326 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N VAL F 328 " --> pdb=" O LYS F 221 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N GLY F 227 " --> pdb=" O THR F 332 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'F' and resid 121 through 126 removed outlier: 3.617A pdb=" N ALA F 122 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N GLN F 130 " --> pdb=" O THR F 126 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'u' and resid 11 through 17 removed outlier: 4.740A pdb=" N LYS u 11 " --> pdb=" O THR u 7 " (cutoff:3.500A) removed outlier: 4.863A pdb=" N SER u 65 " --> pdb=" O GLN u 2 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'w' and resid 11 through 17 removed outlier: 4.741A pdb=" N LYS w 11 " --> pdb=" O THR w 7 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N SER w 65 " --> pdb=" O GLN w 2 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'G' and resid 68 through 72 removed outlier: 6.134A pdb=" N HIS G 68 " --> pdb=" O MET G 80 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE G 76 " --> pdb=" O ILE G 72 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY G 77 " --> pdb=" O ILE G 141 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N THR G 81 " --> pdb=" O CYS G 137 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 165 through 169 removed outlier: 6.072A pdb=" N THR G 38 " --> pdb=" O GLN G 53 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN G 53 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 5.243A pdb=" N GLU G 214 " --> pdb=" O LYS G 54 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N VAL G 217 " --> pdb=" O LEU G 230 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'g' and resid 68 through 72 removed outlier: 6.133A pdb=" N HIS g 68 " --> pdb=" O MET g 80 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N ILE g 76 " --> pdb=" O ILE g 72 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLY g 77 " --> pdb=" O ILE g 141 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N THR g 81 " --> pdb=" O CYS g 137 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'g' and resid 165 through 169 removed outlier: 6.071A pdb=" N THR g 38 " --> pdb=" O GLN g 53 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLN g 53 " --> pdb=" O THR g 38 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N GLU g 214 " --> pdb=" O LYS g 54 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N VAL g 217 " --> pdb=" O LEU g 230 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'H' and resid 65 through 68 removed outlier: 6.495A pdb=" N ILE H 72 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY H 73 " --> pdb=" O CYS H 137 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N SER H 133 " --> pdb=" O SER H 77 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N LEU H 146 " --> pdb=" O TRP H 158 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'H' and resid 160 through 164 removed outlier: 3.740A pdb=" N VAL H 44 " --> pdb=" O CYS H 213 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N VAL H 210 " --> pdb=" O LEU H 221 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'h' and resid 65 through 68 removed outlier: 6.495A pdb=" N ILE h 72 " --> pdb=" O ILE h 68 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N GLY h 73 " --> pdb=" O CYS h 137 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER h 133 " --> pdb=" O SER h 77 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N LEU h 146 " --> pdb=" O TRP h 158 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'h' and resid 160 through 164 removed outlier: 3.741A pdb=" N VAL h 44 " --> pdb=" O CYS h 213 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N VAL h 210 " --> pdb=" O LEU h 221 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'I' and resid 64 through 68 removed outlier: 6.550A pdb=" N LYS I 64 " --> pdb=" O VAL I 76 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N MET I 72 " --> pdb=" O LEU I 68 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER I 75 " --> pdb=" O LEU I 135 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU I 134 " --> pdb=" O SER I 150 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLY I 138 " --> pdb=" O GLN I 146 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LEU I 147 " --> pdb=" O TRP I 159 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASP I 151 " --> pdb=" O ASN I 155 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASN I 155 " --> pdb=" O ASP I 151 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'I' and resid 160 through 164 removed outlier: 6.173A pdb=" N LYS I 160 " --> pdb=" O LEU I 38 " (cutoff:3.500A) removed outlier: 5.012A pdb=" N CYS I 34 " --> pdb=" O ILE I 164 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N THR I 33 " --> pdb=" O GLU I 48 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'i' and resid 64 through 68 removed outlier: 6.549A pdb=" N LYS i 64 " --> pdb=" O VAL i 76 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N MET i 72 " --> pdb=" O LEU i 68 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER i 75 " --> pdb=" O LEU i 135 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU i 134 " --> pdb=" O SER i 150 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLY i 138 " --> pdb=" O GLN i 146 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LEU i 147 " --> pdb=" O TRP i 159 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASP i 151 " --> pdb=" O ASN i 155 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ASN i 155 " --> pdb=" O ASP i 151 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'i' and resid 160 through 164 removed outlier: 6.173A pdb=" N LYS i 160 " --> pdb=" O LEU i 38 " (cutoff:3.500A) removed outlier: 5.011A pdb=" N CYS i 34 " --> pdb=" O ILE i 164 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N THR i 33 " --> pdb=" O GLU i 48 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'J' and resid 62 through 65 removed outlier: 6.519A pdb=" N VAL J 69 " --> pdb=" O LEU J 65 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ALA J 131 " --> pdb=" O THR J 147 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP J 137 " --> pdb=" O THR J 141 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N THR J 141 " --> pdb=" O ASP J 137 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP J 148 " --> pdb=" O THR J 152 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N THR J 152 " --> pdb=" O ASP J 148 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'J' and resid 158 through 162 removed outlier: 4.364A pdb=" N THR J 31 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU J 43 " --> pdb=" O ALA J 209 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'j' and resid 62 through 65 removed outlier: 6.597A pdb=" N VAL j 69 " --> pdb=" O LEU j 65 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N SER j 130 " --> pdb=" O ALA j 74 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA j 131 " --> pdb=" O THR j 147 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ASP j 137 " --> pdb=" O THR j 141 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N THR j 141 " --> pdb=" O ASP j 137 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N HIS j 154 " --> pdb=" O GLN j 146 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ASP j 148 " --> pdb=" O THR j 152 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N THR j 152 " --> pdb=" O ASP j 148 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'j' and resid 158 through 162 removed outlier: 3.933A pdb=" N THR j 31 " --> pdb=" O GLU j 46 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL j 42 " --> pdb=" O VAL j 35 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'K' and resid 67 through 70 removed outlier: 3.596A pdb=" N VAL K 68 " --> pdb=" O CYS K 76 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N ILE K 74 " --> pdb=" O ILE K 70 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N HIS K 73 " --> pdb=" O VAL K 146 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LEU K 141 " --> pdb=" O MET K 156 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N LEU K 153 " --> pdb=" O CYS K 165 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N THR K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'K' and resid 167 through 171 removed outlier: 5.232A pdb=" N LEU K 217 " --> pdb=" O PHE K 229 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'k' and resid 67 through 70 removed outlier: 3.595A pdb=" N VAL k 68 " --> pdb=" O CYS k 76 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N ILE k 74 " --> pdb=" O ILE k 70 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N HIS k 73 " --> pdb=" O VAL k 146 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LEU k 141 " --> pdb=" O MET k 156 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N LEU k 153 " --> pdb=" O CYS k 165 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N THR k 161 " --> pdb=" O ASP k 157 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'k' and resid 167 through 171 removed outlier: 5.232A pdb=" N LEU k 217 " --> pdb=" O PHE k 229 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'L' and resid 63 through 66 removed outlier: 6.496A pdb=" N ILE L 70 " --> pdb=" O VAL L 66 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ALA L 75 " --> pdb=" O GLY L 131 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N LEU L 132 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE L 144 " --> pdb=" O CYS L 156 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N CYS L 148 " --> pdb=" O ASN L 152 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ASN L 152 " --> pdb=" O CYS L 148 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'L' and resid 158 through 162 removed outlier: 4.725A pdb=" N ALA L 34 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN L 209 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'l' and resid 63 through 66 removed outlier: 6.497A pdb=" N ILE l 70 " --> pdb=" O VAL l 66 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ALA l 75 " --> pdb=" O GLY l 131 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N LEU l 132 " --> pdb=" O THR l 147 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ILE l 144 " --> pdb=" O CYS l 156 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N CYS l 148 " --> pdb=" O ASN l 152 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N ASN l 152 " --> pdb=" O CYS l 148 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'l' and resid 158 through 162 removed outlier: 4.725A pdb=" N ALA l 34 " --> pdb=" O LEU l 49 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ASN l 209 " --> pdb=" O LYS l 50 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'M' and resid 66 through 69 removed outlier: 3.702A pdb=" N MET M 75 " --> pdb=" O PHE M 67 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N VAL M 73 " --> pdb=" O VAL M 69 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'M' and resid 162 through 166 removed outlier: 4.694A pdb=" N THR M 35 " --> pdb=" O GLU M 50 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLU M 50 " --> pdb=" O THR M 35 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N ALA M 208 " --> pdb=" O VAL M 53 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'm' and resid 66 through 69 removed outlier: 3.702A pdb=" N MET m 75 " --> pdb=" O PHE m 67 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N VAL m 73 " --> pdb=" O VAL m 69 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'm' and resid 162 through 166 removed outlier: 4.693A pdb=" N THR m 35 " --> pdb=" O GLU m 50 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N GLU m 50 " --> pdb=" O THR m 35 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N ALA m 208 " --> pdb=" O VAL m 53 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'N' and resid 34 through 37 removed outlier: 6.774A pdb=" N ILE N 41 " --> pdb=" O ILE N 37 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ARG N 40 " --> pdb=" O TRP N 103 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N SER N 46 " --> pdb=" O GLY N 97 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'N' and resid 125 through 129 removed outlier: 6.695A pdb=" N THR N 2 " --> pdb=" O ASP N 17 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N VAL N 173 " --> pdb=" O SER N 18 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLY N 183 " --> pdb=" O ALA N 180 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'n' and resid 34 through 37 removed outlier: 6.774A pdb=" N ILE n 41 " --> pdb=" O ILE n 37 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N ARG n 40 " --> pdb=" O TRP n 103 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N SER n 46 " --> pdb=" O GLY n 97 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'n' and resid 125 through 129 removed outlier: 6.694A pdb=" N THR n 2 " --> pdb=" O ASP n 17 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N VAL n 173 " --> pdb=" O SER n 18 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY n 183 " --> pdb=" O ALA n 180 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'O' and resid 34 through 37 removed outlier: 6.524A pdb=" N ILE O 41 " --> pdb=" O ILE O 37 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N ASN O 40 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'O' and resid 124 through 128 removed outlier: 6.327A pdb=" N THR O 2 " --> pdb=" O ASP O 17 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LYS O 182 " --> pdb=" O SER O 179 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'o' and resid 34 through 37 removed outlier: 6.523A pdb=" N ILE o 41 " --> pdb=" O ILE o 37 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N ASN o 40 " --> pdb=" O VAL o 103 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'o' and resid 124 through 128 removed outlier: 6.326A pdb=" N THR o 2 " --> pdb=" O ASP o 17 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N LYS o 182 " --> pdb=" O SER o 179 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'P' and resid 42 through 45 removed outlier: 4.507A pdb=" N LEU P 49 " --> pdb=" O MET P 45 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ARG P 48 " --> pdb=" O LEU P 112 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ALA P 54 " --> pdb=" O GLU P 106 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'P' and resid 136 through 140 removed outlier: 6.517A pdb=" N ALA P 10 " --> pdb=" O ASP P 25 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY P 184 " --> pdb=" O ARG P 26 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N VAL P 185 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'p' and resid 42 through 45 removed outlier: 4.508A pdb=" N LEU p 49 " --> pdb=" O MET p 45 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N ARG p 48 " --> pdb=" O LEU p 112 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ALA p 54 " --> pdb=" O GLU p 106 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'p' and resid 136 through 140 removed outlier: 6.519A pdb=" N ALA p 10 " --> pdb=" O ASP p 25 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N GLY p 184 " --> pdb=" O ARG p 26 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N VAL p 185 " --> pdb=" O LEU p 200 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'Q' and resid 35 through 38 removed outlier: 6.762A pdb=" N ILE Q 42 " --> pdb=" O MET Q 38 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N LYS Q 41 " --> pdb=" O TYR Q 107 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA Q 105 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'Q' and resid 129 through 132 removed outlier: 3.852A pdb=" N ALA Q 130 " --> pdb=" O GLY Q 6 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N LEU Q 4 " --> pdb=" O HIS Q 132 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL Q 15 " --> pdb=" O ARG Q 181 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N VAL Q 180 " --> pdb=" O LEU Q 191 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'q' and resid 35 through 38 removed outlier: 6.762A pdb=" N ILE q 42 " --> pdb=" O MET q 38 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N LYS q 41 " --> pdb=" O TYR q 107 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ALA q 105 " --> pdb=" O LEU q 43 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'q' and resid 129 through 132 removed outlier: 3.851A pdb=" N ALA q 130 " --> pdb=" O GLY q 6 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N LEU q 4 " --> pdb=" O HIS q 132 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL q 15 " --> pdb=" O ARG q 181 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N VAL q 180 " --> pdb=" O LEU q 191 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'R' and resid 34 through 37 removed outlier: 3.537A pdb=" N ILE R 37 " --> pdb=" O LEU R 41 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N LEU R 41 " --> pdb=" O ILE R 37 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N MET R 100 " --> pdb=" O THR R 44 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ALA R 46 " --> pdb=" O GLY R 98 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'R' and resid 125 through 129 removed outlier: 6.534A pdb=" N THR R 2 " --> pdb=" O ASP R 17 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLY R 11 " --> pdb=" O PHE R 8 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER R 18 " --> pdb=" O ALA R 173 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ALA R 173 " --> pdb=" O SER R 18 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N VAL R 174 " --> pdb=" O SER R 189 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N SER R 189 " --> pdb=" O VAL R 174 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N LEU R 176 " --> pdb=" O VAL R 187 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY R 183 " --> pdb=" O ARG R 180 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'r' and resid 34 through 37 removed outlier: 3.537A pdb=" N ILE r 37 " --> pdb=" O LEU r 41 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N MET r 100 " --> pdb=" O THR r 44 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ALA r 46 " --> pdb=" O GLY r 98 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'r' and resid 125 through 129 removed outlier: 6.534A pdb=" N THR r 2 " --> pdb=" O ASP r 17 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLY r 11 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER r 18 " --> pdb=" O ALA r 173 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ALA r 173 " --> pdb=" O SER r 18 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N VAL r 174 " --> pdb=" O SER r 189 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N SER r 189 " --> pdb=" O VAL r 174 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N LEU r 176 " --> pdb=" O VAL r 187 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLY r 183 " --> pdb=" O ARG r 180 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'S' and resid 49 through 56 removed outlier: 6.895A pdb=" N LYS S 49 " --> pdb=" O LEU S 113 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'S' and resid 135 through 139 removed outlier: 6.063A pdb=" N THR S 11 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N ALA S 192 " --> pdb=" O THR S 27 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 's' and resid 49 through 56 removed outlier: 6.923A pdb=" N LYS s 49 " --> pdb=" O LEU s 113 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 's' and resid 135 through 139 removed outlier: 6.041A pdb=" N THR s 11 " --> pdb=" O ASP s 26 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N ALA s 192 " --> pdb=" O THR s 27 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'T' and resid 42 through 45 removed outlier: 4.456A pdb=" N THR T 49 " --> pdb=" O VAL T 45 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N SER T 48 " --> pdb=" O TYR T 115 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N THR T 109 " --> pdb=" O SER T 54 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR T 132 " --> pdb=" O TYR T 124 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N VAL T 130 " --> pdb=" O ASP T 126 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'T' and resid 136 through 139 removed outlier: 4.325A pdb=" N VAL T 11 " --> pdb=" O THR T 139 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL T 6 " --> pdb=" O SER T 29 " (cutoff:3.500A) removed outlier: 6.050A pdb=" N SER T 29 " --> pdb=" O VAL T 6 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N GLY T 8 " --> pdb=" O LEU T 27 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N LEU T 27 " --> pdb=" O GLY T 8 " (cutoff:3.500A) removed outlier: 8.244A pdb=" N SER T 10 " --> pdb=" O ASP T 25 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP T 25 " --> pdb=" O SER T 10 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N ILE T 189 " --> pdb=" O GLU T 200 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY T 196 " --> pdb=" O THR T 193 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 't' and resid 42 through 45 removed outlier: 4.455A pdb=" N THR t 49 " --> pdb=" O VAL t 45 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N SER t 48 " --> pdb=" O TYR t 115 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR t 109 " --> pdb=" O SER t 54 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N TYR t 132 " --> pdb=" O TYR t 124 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N VAL t 130 " --> pdb=" O ASP t 126 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 't' and resid 136 through 139 removed outlier: 4.327A pdb=" N VAL t 11 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL t 6 " --> pdb=" O SER t 29 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N SER t 29 " --> pdb=" O VAL t 6 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N GLY t 8 " --> pdb=" O LEU t 27 " (cutoff:3.500A) removed outlier: 8.166A pdb=" N LEU t 27 " --> pdb=" O GLY t 8 " (cutoff:3.500A) removed outlier: 8.244A pdb=" N SER t 10 " --> pdb=" O ASP t 25 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP t 25 " --> pdb=" O SER t 10 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ILE t 189 " --> pdb=" O GLU t 200 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLY t 196 " --> pdb=" O THR t 193 " (cutoff:3.500A) 4613 hydrogen bonds defined for protein. 13755 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 54.64 Time building geometry restraints manager: 33.12 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 27424 1.33 - 1.45: 20690 1.45 - 1.58: 57591 1.58 - 1.70: 29 1.70 - 1.82: 1005 Bond restraints: 106739 Sorted by residual: bond pdb=" C4 ATP D 501 " pdb=" C5 ATP D 501 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.44e+01 bond pdb=" C4 ATP E 401 " pdb=" C5 ATP E 401 " ideal model delta sigma weight residual 1.388 1.461 -0.073 1.00e-02 1.00e+04 5.29e+01 bond pdb=" C4 ATP B 501 " pdb=" C5 ATP B 501 " ideal model delta sigma weight residual 1.388 1.460 -0.072 1.00e-02 1.00e+04 5.16e+01 bond pdb=" C4 ATP A 501 " pdb=" C5 ATP A 501 " ideal model delta sigma weight residual 1.388 1.460 -0.072 1.00e-02 1.00e+04 5.13e+01 bond pdb=" CA VAL g 56 " pdb=" C VAL g 56 " ideal model delta sigma weight residual 1.524 1.596 -0.071 1.05e-02 9.07e+03 4.57e+01 ... (remaining 106734 not shown) Histogram of bond angle deviations from ideal: 96.02 - 104.17: 1540 104.17 - 112.31: 52484 112.31 - 120.46: 51437 120.46 - 128.60: 38308 128.60 - 136.75: 626 Bond angle restraints: 144395 Sorted by residual: angle pdb=" PB ATP A 501 " pdb=" O3B ATP A 501 " pdb=" PG ATP A 501 " ideal model delta sigma weight residual 139.87 118.34 21.53 1.00e+00 1.00e+00 4.63e+02 angle pdb=" PB ATP D 501 " pdb=" O3B ATP D 501 " pdb=" PG ATP D 501 " ideal model delta sigma weight residual 139.87 118.88 20.99 1.00e+00 1.00e+00 4.41e+02 angle pdb=" PA ATP A 501 " pdb=" O3A ATP A 501 " pdb=" PB ATP A 501 " ideal model delta sigma weight residual 136.83 116.16 20.67 1.00e+00 1.00e+00 4.27e+02 angle pdb=" PA ATP B 501 " pdb=" O3A ATP B 501 " pdb=" PB ATP B 501 " ideal model delta sigma weight residual 136.83 116.33 20.50 1.00e+00 1.00e+00 4.20e+02 angle pdb=" PB ATP E 401 " pdb=" O3B ATP E 401 " pdb=" PG ATP E 401 " ideal model delta sigma weight residual 139.87 119.46 20.41 1.00e+00 1.00e+00 4.17e+02 ... (remaining 144390 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.46: 64118 33.46 - 66.93: 845 66.93 - 100.39: 94 100.39 - 133.86: 2 133.86 - 167.32: 2 Dihedral angle restraints: 65061 sinusoidal: 25873 harmonic: 39188 Sorted by residual: dihedral pdb=" CA ASN Z 223 " pdb=" C ASN Z 223 " pdb=" N HIS Z 224 " pdb=" CA HIS Z 224 " ideal model delta harmonic sigma weight residual 180.00 -121.62 -58.38 0 5.00e+00 4.00e-02 1.36e+02 dihedral pdb=" CA LYS D 125 " pdb=" C LYS D 125 " pdb=" N PRO D 126 " pdb=" CA PRO D 126 " ideal model delta harmonic sigma weight residual 180.00 125.57 54.43 0 5.00e+00 4.00e-02 1.19e+02 dihedral pdb=" CA HIS C 90 " pdb=" C HIS C 90 " pdb=" N PRO C 91 " pdb=" CA PRO C 91 " ideal model delta harmonic sigma weight residual 180.00 127.00 53.00 0 5.00e+00 4.00e-02 1.12e+02 ... (remaining 65058 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.094: 14797 0.094 - 0.187: 1530 0.187 - 0.281: 97 0.281 - 0.375: 13 0.375 - 0.468: 3 Chirality restraints: 16440 Sorted by residual: chirality pdb=" CB ILE c 157 " pdb=" CA ILE c 157 " pdb=" CG1 ILE c 157 " pdb=" CG2 ILE c 157 " both_signs ideal model delta sigma weight residual False 2.64 2.18 0.47 2.00e-01 2.50e+01 5.49e+00 chirality pdb=" CB ILE f 809 " pdb=" CA ILE f 809 " pdb=" CG1 ILE f 809 " pdb=" CG2 ILE f 809 " both_signs ideal model delta sigma weight residual False 2.64 2.25 0.39 2.00e-01 2.50e+01 3.84e+00 chirality pdb=" CB ILE U 38 " pdb=" CA ILE U 38 " pdb=" CG1 ILE U 38 " pdb=" CG2 ILE U 38 " both_signs ideal model delta sigma weight residual False 2.64 2.25 0.39 2.00e-01 2.50e+01 3.82e+00 ... (remaining 16437 not shown) Planarity restraints: 18674 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS C 90 " -0.096 5.00e-02 4.00e+02 1.46e-01 3.42e+01 pdb=" N PRO C 91 " 0.253 5.00e-02 4.00e+02 pdb=" CA PRO C 91 " -0.082 5.00e-02 4.00e+02 pdb=" CD PRO C 91 " -0.075 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP f 755 " 0.078 5.00e-02 4.00e+02 1.19e-01 2.28e+01 pdb=" N PRO f 756 " -0.206 5.00e-02 4.00e+02 pdb=" CA PRO f 756 " 0.062 5.00e-02 4.00e+02 pdb=" CD PRO f 756 " 0.066 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO V 27 " 0.071 5.00e-02 4.00e+02 1.05e-01 1.77e+01 pdb=" N PRO V 28 " -0.182 5.00e-02 4.00e+02 pdb=" CA PRO V 28 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO V 28 " 0.058 5.00e-02 4.00e+02 ... (remaining 18671 not shown) Histogram of nonbonded interaction distances: 2.02 - 2.60: 895 2.60 - 3.17: 86246 3.17 - 3.75: 159976 3.75 - 4.32: 221485 4.32 - 4.90: 355735 Nonbonded interactions: 824337 Sorted by model distance: nonbonded pdb=" O1G ATP B 501 " pdb="MG MG B 502 " model vdw 2.024 2.170 nonbonded pdb=" OD2 ASP c 126 " pdb="ZN ZN c 401 " model vdw 2.039 2.230 nonbonded pdb=" O2G ATP D 501 " pdb="MG MG D 502 " model vdw 2.042 2.170 nonbonded pdb=" O3G ATP E 401 " pdb="MG MG E 402 " model vdw 2.049 2.170 nonbonded pdb=" O1B ATP B 501 " pdb="MG MG B 502 " model vdw 2.064 2.170 ... (remaining 824332 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'G' selection = chain 'g' } ncs_group { reference = chain 'H' selection = chain 'h' } ncs_group { reference = chain 'I' selection = chain 'i' } ncs_group { reference = (chain 'J' and (resid 2 through 52 or (resid 53 and (name N or name CA or name C \ or name O or name CB )) or resid 54 through 168 or (resid 169 through 170 and ( \ name N or name CA or name C or name O or name CB )) or resid 171 through 240)) selection = chain 'j' } ncs_group { reference = chain 'K' selection = chain 'k' } ncs_group { reference = chain 'L' selection = chain 'l' } ncs_group { reference = chain 'M' selection = chain 'm' } ncs_group { reference = chain 'N' selection = chain 'n' } ncs_group { reference = chain 'O' selection = chain 'o' } ncs_group { reference = chain 'P' selection = chain 'p' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' selection = chain 'r' } ncs_group { reference = chain 'S' selection = (chain 's' and (resid 1 through 165 or (resid 166 and (name N or name CA or name \ C or name O or name CB )) or resid 167 through 213)) } ncs_group { reference = chain 'T' selection = chain 't' } ncs_group { reference = chain 'u' selection = chain 'w' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 12.240 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 45.510 Check model and map are aligned: 1.140 Set scattering table: 0.730 Process input model: 277.360 Find NCS groups from input model: 6.660 Set up NCS constraints: 1.250 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.580 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 356.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.101 106739 Z= 0.469 Angle : 1.045 21.526 144395 Z= 0.570 Chirality : 0.059 0.468 16440 Planarity : 0.007 0.146 18674 Dihedral : 11.582 167.324 39824 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 5.70 Ramachandran Plot: Outliers : 0.30 % Allowed : 8.28 % Favored : 91.42 % Rotamer: Outliers : 0.54 % Allowed : 5.10 % Favored : 94.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 1.69 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.12 (0.05), residues: 13391 helix: -4.16 (0.03), residues: 5698 sheet: -1.59 (0.11), residues: 1961 loop : -3.07 (0.07), residues: 5732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.004 TRP i 139 HIS 0.017 0.002 HIS B 120 PHE 0.040 0.003 PHE E 267 TYR 0.040 0.003 TYR f 681 ARG 0.017 0.001 ARG E 251 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1295 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1235 time to evaluate : 9.171 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: 0.7619 (tpp) cc_final: 0.7241 (tpp) REVERT: U 325 MET cc_start: 0.9135 (ptm) cc_final: 0.8778 (ppp) REVERT: U 520 MET cc_start: 0.8947 (mmm) cc_final: 0.8454 (mmm) REVERT: V 163 VAL cc_start: 0.6430 (OUTLIER) cc_final: 0.5803 (p) REVERT: V 282 ASN cc_start: 0.8122 (t0) cc_final: 0.7567 (t0) REVERT: W 81 ASP cc_start: 0.9004 (t70) cc_final: 0.8713 (m-30) REVERT: W 130 MET cc_start: 0.8127 (mmp) cc_final: 0.7651 (mmp) REVERT: W 378 MET cc_start: 0.8942 (ttm) cc_final: 0.8675 (ttp) REVERT: X 234 GLU cc_start: 0.8885 (tp30) cc_final: 0.8533 (tp30) REVERT: X 254 MET cc_start: 0.8786 (ptp) cc_final: 0.8552 (mtm) REVERT: Z 138 TYR cc_start: 0.8659 (m-80) cc_final: 0.8380 (m-80) REVERT: Z 194 GLN cc_start: 0.9504 (mm110) cc_final: 0.9224 (mm-40) REVERT: Z 229 GLN cc_start: 0.9484 (mt0) cc_final: 0.9173 (pm20) REVERT: a 220 PRO cc_start: 0.8593 (Cg_endo) cc_final: 0.8324 (Cg_exo) REVERT: b 112 PHE cc_start: 0.5525 (m-10) cc_final: 0.3986 (m-10) REVERT: c 58 LEU cc_start: 0.9068 (tp) cc_final: 0.8858 (pt) REVERT: d 46 GLN cc_start: 0.8841 (mt0) cc_final: 0.8557 (tm130) REVERT: d 50 LEU cc_start: 0.8801 (mp) cc_final: 0.8282 (tt) REVERT: d 168 ASP cc_start: 0.9304 (m-30) cc_final: 0.8977 (m-30) REVERT: e 53 SER cc_start: 0.6621 (m) cc_final: 0.6044 (p) REVERT: f 216 MET cc_start: 0.8979 (tmm) cc_final: 0.8649 (mmm) REVERT: f 239 TYR cc_start: 0.7777 (t80) cc_final: 0.6590 (t80) REVERT: f 282 PHE cc_start: 0.8147 (p90) cc_final: 0.7883 (p90) REVERT: f 407 MET cc_start: 0.8168 (mtm) cc_final: 0.7617 (mpp) REVERT: f 582 VAL cc_start: 0.6721 (OUTLIER) cc_final: 0.6223 (p) REVERT: f 670 MET cc_start: 0.6188 (tmt) cc_final: 0.4625 (tpp) REVERT: f 688 ARG cc_start: 0.8302 (mpt180) cc_final: 0.7933 (mmt90) REVERT: f 761 MET cc_start: 0.6525 (tpt) cc_final: 0.6250 (mpt) REVERT: A 292 ASP cc_start: 0.7010 (m-30) cc_final: 0.6650 (m-30) REVERT: B 71 TYR cc_start: 0.8364 (m-80) cc_final: 0.7575 (m-80) REVERT: B 79 ILE cc_start: 0.9434 (tt) cc_final: 0.9170 (pp) REVERT: G 120 ASP cc_start: 0.8304 (m-30) cc_final: 0.8088 (m-30) REVERT: H 188 ILE cc_start: 0.9488 (mt) cc_final: 0.9271 (mp) REVERT: J 20 GLU cc_start: 0.8030 (pt0) cc_final: 0.7529 (pt0) REVERT: L 100 ASP cc_start: 0.7509 (t0) cc_final: 0.7290 (t0) REVERT: S 116 GLU cc_start: 0.8922 (mp0) cc_final: 0.8042 (mp0) REVERT: j 23 GLN cc_start: 0.8836 (mt0) cc_final: 0.8284 (mp10) REVERT: j 61 LYS cc_start: 0.8579 (mtmt) cc_final: 0.8271 (ptpt) REVERT: k 206 MET cc_start: 0.8547 (ptp) cc_final: 0.8132 (ptm) REVERT: l 206 THR cc_start: 0.8361 (p) cc_final: 0.8116 (t) REVERT: n 71 ASN cc_start: 0.8956 (t0) cc_final: 0.8662 (t0) outliers start: 60 outliers final: 8 residues processed: 1292 average time/residue: 2.0372 time to fit residues: 3500.8771 Evaluate side-chains 694 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 684 time to evaluate : 9.213 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain X residue 76 PHE Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain A residue 403 ILE Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 109 THR Chi-restraints excluded: chain T residue 167 ASP Chi-restraints excluded: chain n residue 57 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 1123 optimal weight: 8.9990 chunk 1008 optimal weight: 0.7980 chunk 559 optimal weight: 10.0000 chunk 344 optimal weight: 3.9990 chunk 680 optimal weight: 2.9990 chunk 538 optimal weight: 7.9990 chunk 1043 optimal weight: 10.0000 chunk 403 optimal weight: 10.0000 chunk 634 optimal weight: 9.9990 chunk 776 optimal weight: 0.2980 chunk 1208 optimal weight: 0.3980 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 25 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 207 ASN U 345 ASN U 377 HIS U 415 HIS U 595 ASN U 647 HIS U 665 ASN U 697 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN V 168 GLN ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 214 HIS V 247 GLN V 400 HIS V 401 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 452 ASN W 203 GLN W 236 HIS W 264 GLN W 281 ASN W 399 ASN W 422 ASN W 440 ASN ** W 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 152 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 333 GLN Y 291 HIS Y 363 ASN ** Z 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 77 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 256 GLN Z 277 ASN ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 12 GLN a 193 GLN ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 264 ASN ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 273 GLN a 290 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 370 GLN b 105 HIS ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 44 HIS ** c 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 130 GLN c 164 ASN c 166 ASN c 180 ASN ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 241 ASN c 254 ASN c 274 ASN c 278 GLN d 15 ASN d 116 HIS d 228 GLN e 54 ASN f 112 ASN ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 396 ASN f 457 ASN f 531 ASN f 565 ASN ** f 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 60 ASN A 293 ASN A 304 ASN ** B 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 315 GLN C 36 ASN C 48 GLN C 53 ASN C 171 HIS C 221 GLN D 49 GLN ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 67 ASN ** D 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 133 HIS ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 221 HIS D 222 HIS D 257 ASN D 312 ASN ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 390 ASN E 75 ASN F 369 HIS u 25 ASN ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 25 ASN w 41 GLN G 123 GLN G 127 GLN J 159 ASN K 23 GLN ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 214 ASN L 4 ASN L 8 ASN L 21 GLN M 72 HIS N 28 ASN N 77 HIS O 66 HIS ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** T 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 89 HIS i 53 HIS ** j 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 23 GLN ** k 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 214 ASN l 4 ASN l 8 ASN m 72 HIS m 221 ASN n 28 ASN o 66 HIS p 93 ASN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 81 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 101 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8323 moved from start: 0.2206 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 106739 Z= 0.195 Angle : 0.723 12.483 144395 Z= 0.375 Chirality : 0.044 0.243 16440 Planarity : 0.006 0.138 18674 Dihedral : 7.458 166.556 14865 Min Nonbonded Distance : 1.946 Molprobity Statistics. All-atom Clashscore : 11.58 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.45 % Favored : 92.38 % Rotamer: Outliers : 2.13 % Allowed : 10.75 % Favored : 87.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 1.27 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.36 (0.06), residues: 13391 helix: -2.06 (0.06), residues: 5951 sheet: -1.04 (0.11), residues: 1935 loop : -2.76 (0.07), residues: 5505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP M 215 HIS 0.012 0.001 HIS U 25 PHE 0.023 0.001 PHE I 60 TYR 0.020 0.001 TYR f 781 ARG 0.011 0.001 ARG Q 70 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1002 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 765 time to evaluate : 9.206 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 52 GLU cc_start: 0.8199 (tp30) cc_final: 0.7962 (mm-30) REVERT: U 137 MET cc_start: 0.9047 (mmm) cc_final: 0.8590 (mmm) REVERT: U 188 MET cc_start: 0.7659 (tpp) cc_final: 0.7118 (tpp) REVERT: U 325 MET cc_start: 0.9165 (ptm) cc_final: 0.8863 (ppp) REVERT: U 532 MET cc_start: 0.8996 (mtt) cc_final: 0.8754 (mtt) REVERT: U 797 MET cc_start: 0.7874 (pmm) cc_final: 0.7282 (pmm) REVERT: U 894 MET cc_start: 0.7811 (mmt) cc_final: 0.7496 (tpp) REVERT: V 163 VAL cc_start: 0.5907 (OUTLIER) cc_final: 0.5548 (p) REVERT: V 175 MET cc_start: 0.8207 (mpp) cc_final: 0.7951 (mpp) REVERT: V 282 ASN cc_start: 0.8136 (t0) cc_final: 0.7395 (t0) REVERT: W 366 MET cc_start: 0.8497 (mtp) cc_final: 0.8000 (ptm) REVERT: W 378 MET cc_start: 0.8989 (ttm) cc_final: 0.8739 (ttm) REVERT: X 110 CYS cc_start: 0.8805 (p) cc_final: 0.8593 (t) REVERT: X 198 ASN cc_start: 0.8555 (m-40) cc_final: 0.7424 (t0) REVERT: X 234 GLU cc_start: 0.8949 (tp30) cc_final: 0.8738 (tm-30) REVERT: Z 138 TYR cc_start: 0.8615 (m-80) cc_final: 0.8377 (m-80) REVERT: Z 190 ARG cc_start: 0.9338 (tpp80) cc_final: 0.8997 (tmt170) REVERT: Z 229 GLN cc_start: 0.9417 (mt0) cc_final: 0.9133 (pm20) REVERT: c 160 PHE cc_start: 0.7679 (m-80) cc_final: 0.7220 (m-80) REVERT: d 50 LEU cc_start: 0.8715 (mp) cc_final: 0.8284 (tt) REVERT: f 216 MET cc_start: 0.9033 (tmm) cc_final: 0.8735 (mmm) REVERT: f 407 MET cc_start: 0.8153 (mtm) cc_final: 0.7629 (mpp) REVERT: f 582 VAL cc_start: 0.7209 (OUTLIER) cc_final: 0.6770 (p) REVERT: f 672 LEU cc_start: 0.8848 (mt) cc_final: 0.8581 (tt) REVERT: f 688 ARG cc_start: 0.8315 (mpt180) cc_final: 0.7862 (mmt90) REVERT: f 761 MET cc_start: 0.6557 (tpt) cc_final: 0.6355 (mpt) REVERT: f 778 LEU cc_start: 0.9530 (OUTLIER) cc_final: 0.9233 (pp) REVERT: f 829 MET cc_start: 0.7680 (pp-130) cc_final: 0.7316 (pp-130) REVERT: A 116 LYS cc_start: 0.7840 (OUTLIER) cc_final: 0.6625 (pmtt) REVERT: A 177 VAL cc_start: 0.9161 (OUTLIER) cc_final: 0.8917 (t) REVERT: B 85 MET cc_start: 0.7330 (mtp) cc_final: 0.7103 (ptp) REVERT: C 368 MET cc_start: 0.8669 (mpp) cc_final: 0.8456 (mpp) REVERT: w 1 MET cc_start: 0.0877 (OUTLIER) cc_final: 0.0577 (ppp) REVERT: J 118 TYR cc_start: 0.8813 (OUTLIER) cc_final: 0.7947 (t80) REVERT: S 115 GLU cc_start: 0.8684 (pm20) cc_final: 0.8447 (pm20) REVERT: S 116 GLU cc_start: 0.8527 (mp0) cc_final: 0.8316 (mp0) REVERT: i 6 ASP cc_start: 0.7394 (m-30) cc_final: 0.6820 (t0) REVERT: j 23 GLN cc_start: 0.8875 (mt0) cc_final: 0.8421 (mp10) REVERT: j 61 LYS cc_start: 0.8569 (mtmt) cc_final: 0.8338 (ptpt) REVERT: j 146 GLN cc_start: 0.8779 (OUTLIER) cc_final: 0.8541 (tm-30) REVERT: l 206 THR cc_start: 0.8344 (p) cc_final: 0.8106 (t) REVERT: n 57 ASP cc_start: 0.8352 (t0) cc_final: 0.8143 (t0) REVERT: q 38 MET cc_start: 0.8996 (OUTLIER) cc_final: 0.7872 (mtp) REVERT: r 81 LYS cc_start: 0.9277 (tptm) cc_final: 0.8893 (ttpt) outliers start: 237 outliers final: 38 residues processed: 934 average time/residue: 1.8043 time to fit residues: 2331.8507 Evaluate side-chains 671 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 624 time to evaluate : 9.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 492 ASP Chi-restraints excluded: chain U residue 520 MET Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 375 MET Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 204 THR Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 633 GLU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 837 LEU Chi-restraints excluded: chain f residue 860 LYS Chi-restraints excluded: chain A residue 116 LYS Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain C residue 129 ASN Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain F residue 217 ILE Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain J residue 118 TYR Chi-restraints excluded: chain K residue 228 MET Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain Q residue 82 ASN Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 211 LYS Chi-restraints excluded: chain j residue 146 GLN Chi-restraints excluded: chain m residue 27 MET Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 38 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 671 optimal weight: 8.9990 chunk 375 optimal weight: 10.0000 chunk 1005 optimal weight: 10.0000 chunk 823 optimal weight: 9.9990 chunk 333 optimal weight: 40.0000 chunk 1210 optimal weight: 20.0000 chunk 1308 optimal weight: 10.0000 chunk 1078 optimal weight: 9.9990 chunk 1200 optimal weight: 10.0000 chunk 412 optimal weight: 10.0000 chunk 971 optimal weight: 5.9990 overall best weight: 8.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 25 HIS U 89 ASN U 412 HIS U 421 GLN U 665 ASN ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 768 GLN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 84 ASN W 228 ASN W 444 HIS ** X 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 48 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 332 GLN Z 72 HIS ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 278 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 273 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 101 GLN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 169 HIS c 101 GLN ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 141 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 614 HIS ** f 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 296 GLN B 241 ASN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 390 ASN E 254 GLN ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 34 GLN I 53 HIS J 116 GLN J 205 ASN K 225 ASN L 8 ASN ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 165 ASN Q 55 GLN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN T 2 GLN T 69 GLN T 81 HIS ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 GLN g 127 GLN ** i 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 120 GLN k 164 GLN k 214 ASN l 21 GLN o 165 ASN p 93 ASN q 32 HIS q 55 GLN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 81 HIS t 89 HIS t 188 GLN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8475 moved from start: 0.3186 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.102 106739 Z= 0.478 Angle : 0.829 18.074 144395 Z= 0.429 Chirality : 0.048 0.369 16440 Planarity : 0.006 0.133 18674 Dihedral : 7.354 178.703 14856 Min Nonbonded Distance : 1.726 Molprobity Statistics. All-atom Clashscore : 16.06 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.79 % Favored : 91.02 % Rotamer: Outliers : 2.96 % Allowed : 12.05 % Favored : 84.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 1.27 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.35 (0.07), residues: 13391 helix: -0.91 (0.06), residues: 6012 sheet: -0.84 (0.11), residues: 2010 loop : -2.54 (0.08), residues: 5369 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP M 215 HIS 0.031 0.002 HIS Y 291 PHE 0.027 0.002 PHE A 118 TYR 0.024 0.002 TYR f 681 ARG 0.011 0.001 ARG V 148 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 955 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 625 time to evaluate : 9.115 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 95 GLU cc_start: 0.8621 (OUTLIER) cc_final: 0.8400 (pm20) REVERT: U 188 MET cc_start: 0.7427 (tpp) cc_final: 0.6825 (tpp) REVERT: U 325 MET cc_start: 0.9161 (ptm) cc_final: 0.8795 (ppp) REVERT: U 376 MET cc_start: 0.9153 (OUTLIER) cc_final: 0.8572 (mtm) REVERT: U 532 MET cc_start: 0.9037 (mtt) cc_final: 0.8735 (mtt) REVERT: U 894 MET cc_start: 0.8083 (mmt) cc_final: 0.7850 (tpp) REVERT: V 159 LEU cc_start: 0.8326 (OUTLIER) cc_final: 0.8103 (mm) REVERT: V 175 MET cc_start: 0.8361 (mpp) cc_final: 0.8053 (ptp) REVERT: V 176 MET cc_start: 0.8825 (mmm) cc_final: 0.8595 (mmm) REVERT: V 309 MET cc_start: 0.9214 (OUTLIER) cc_final: 0.8943 (ttt) REVERT: V 489 MET cc_start: 0.9117 (mmm) cc_final: 0.8897 (mmm) REVERT: X 99 MET cc_start: 0.6731 (mtt) cc_final: 0.6200 (ptm) REVERT: X 198 ASN cc_start: 0.8754 (m-40) cc_final: 0.7772 (t0) REVERT: X 234 GLU cc_start: 0.9034 (tp30) cc_final: 0.8805 (tm-30) REVERT: X 260 MET cc_start: 0.7727 (ttt) cc_final: 0.6638 (ttt) REVERT: X 313 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9107 (mm) REVERT: X 345 VAL cc_start: 0.9184 (OUTLIER) cc_final: 0.8967 (t) REVERT: Y 50 MET cc_start: 0.6883 (mmp) cc_final: 0.4714 (mmt) REVERT: Y 73 MET cc_start: 0.8264 (OUTLIER) cc_final: 0.7521 (ttt) REVERT: Y 214 MET cc_start: 0.7295 (OUTLIER) cc_final: 0.7087 (mmm) REVERT: Z 190 ARG cc_start: 0.9343 (tpp80) cc_final: 0.9005 (tmm160) REVERT: Z 229 GLN cc_start: 0.9427 (mt0) cc_final: 0.9143 (pm20) REVERT: a 341 LEU cc_start: 0.8776 (OUTLIER) cc_final: 0.8426 (pp) REVERT: c 46 ARG cc_start: 0.8945 (mmm160) cc_final: 0.8711 (mmm160) REVERT: c 160 PHE cc_start: 0.8261 (OUTLIER) cc_final: 0.7925 (m-80) REVERT: c 216 MET cc_start: 0.9143 (OUTLIER) cc_final: 0.8756 (ptm) REVERT: c 251 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8804 (tp) REVERT: d 50 LEU cc_start: 0.8811 (mp) cc_final: 0.8418 (tt) REVERT: e 70 SER cc_start: 0.6793 (m) cc_final: 0.6377 (p) REVERT: f 26 GLU cc_start: 0.4002 (OUTLIER) cc_final: 0.3282 (pp20) REVERT: f 216 MET cc_start: 0.9112 (tmm) cc_final: 0.8785 (mmm) REVERT: f 321 MET cc_start: 0.5318 (mmt) cc_final: 0.5088 (mmt) REVERT: f 407 MET cc_start: 0.8089 (mtm) cc_final: 0.7521 (mpm) REVERT: f 477 MET cc_start: 0.5897 (OUTLIER) cc_final: 0.5538 (mpt) REVERT: f 505 MET cc_start: 0.4130 (OUTLIER) cc_final: 0.3742 (tmm) REVERT: f 524 MET cc_start: 0.8717 (ptt) cc_final: 0.8487 (ptt) REVERT: f 582 VAL cc_start: 0.7279 (OUTLIER) cc_final: 0.6866 (p) REVERT: f 688 ARG cc_start: 0.8494 (mpt180) cc_final: 0.7889 (mmt90) REVERT: f 744 MET cc_start: 0.8022 (tmm) cc_final: 0.7672 (ppp) REVERT: f 843 SER cc_start: 0.5335 (OUTLIER) cc_final: 0.4070 (t) REVERT: A 177 VAL cc_start: 0.9368 (OUTLIER) cc_final: 0.9116 (t) REVERT: A 319 MET cc_start: 0.8204 (OUTLIER) cc_final: 0.7676 (mtm) REVERT: B 85 MET cc_start: 0.7407 (mtp) cc_final: 0.7152 (ptp) REVERT: B 266 LEU cc_start: 0.9469 (OUTLIER) cc_final: 0.9260 (tt) REVERT: B 319 PHE cc_start: 0.8142 (OUTLIER) cc_final: 0.7742 (p90) REVERT: E 385 ASP cc_start: 0.7245 (p0) cc_final: 0.7035 (p0) REVERT: F 320 PHE cc_start: 0.8686 (OUTLIER) cc_final: 0.8184 (t80) REVERT: u 1 MET cc_start: 0.0049 (pp-130) cc_final: -0.0271 (pp-130) REVERT: w 1 MET cc_start: 0.0931 (OUTLIER) cc_final: 0.0694 (ppp) REVERT: H 121 TYR cc_start: 0.8852 (OUTLIER) cc_final: 0.8588 (t80) REVERT: K 10 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.8293 (mtt90) REVERT: R 56 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.8003 (mt-10) REVERT: S 115 GLU cc_start: 0.8742 (pm20) cc_final: 0.8443 (pm20) REVERT: S 116 GLU cc_start: 0.8653 (mp0) cc_final: 0.8174 (mp0) REVERT: T 110 MET cc_start: 0.8536 (OUTLIER) cc_final: 0.7951 (mmm) REVERT: h 121 TYR cc_start: 0.8762 (OUTLIER) cc_final: 0.8455 (t80) REVERT: i 6 ASP cc_start: 0.7587 (m-30) cc_final: 0.7326 (t0) REVERT: i 18 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8929 (pp) REVERT: j 23 GLN cc_start: 0.8973 (mt0) cc_final: 0.8586 (mp10) REVERT: l 206 THR cc_start: 0.8576 (p) cc_final: 0.8374 (t) REVERT: m 39 ILE cc_start: 0.8584 (OUTLIER) cc_final: 0.8240 (pp) REVERT: n 57 ASP cc_start: 0.8413 (t0) cc_final: 0.8210 (OUTLIER) REVERT: o 64 GLU cc_start: 0.8450 (tp30) cc_final: 0.8249 (tp30) REVERT: q 38 MET cc_start: 0.8995 (OUTLIER) cc_final: 0.8669 (mtp) outliers start: 330 outliers final: 82 residues processed: 874 average time/residue: 1.6887 time to fit residues: 2070.9582 Evaluate side-chains 685 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 573 time to evaluate : 9.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 95 GLU Chi-restraints excluded: chain U residue 376 MET Chi-restraints excluded: chain U residue 492 ASP Chi-restraints excluded: chain U residue 795 LEU Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 90 LEU Chi-restraints excluded: chain W residue 375 MET Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain X residue 345 VAL Chi-restraints excluded: chain X residue 421 LEU Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 112 CYS Chi-restraints excluded: chain Y residue 214 MET Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 325 VAL Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 220 LEU Chi-restraints excluded: chain a residue 85 ARG Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 160 PHE Chi-restraints excluded: chain c residue 216 MET Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 60 LEU Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 170 TRP Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 477 MET Chi-restraints excluded: chain f residue 505 MET Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 633 GLU Chi-restraints excluded: chain f residue 696 LEU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 782 HIS Chi-restraints excluded: chain f residue 837 LEU Chi-restraints excluded: chain f residue 843 SER Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 86 LYS Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain D residue 156 SER Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 264 MET Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain w residue 1 MET Chi-restraints excluded: chain G residue 90 GLN Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 121 TYR Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain J residue 52 LYS Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain K residue 10 ARG Chi-restraints excluded: chain K residue 147 ASP Chi-restraints excluded: chain K residue 228 MET Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain R residue 56 GLU Chi-restraints excluded: chain R residue 138 VAL Chi-restraints excluded: chain T residue 110 MET Chi-restraints excluded: chain h residue 121 TYR Chi-restraints excluded: chain i residue 18 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 174 MET Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain l residue 77 LEU Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 204 VAL Chi-restraints excluded: chain n residue 22 THR Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 1196 optimal weight: 10.0000 chunk 910 optimal weight: 5.9990 chunk 628 optimal weight: 6.9990 chunk 134 optimal weight: 8.9990 chunk 577 optimal weight: 1.9990 chunk 813 optimal weight: 4.9990 chunk 1215 optimal weight: 9.9990 chunk 1286 optimal weight: 10.0000 chunk 634 optimal weight: 3.9990 chunk 1151 optimal weight: 1.9990 chunk 346 optimal weight: 8.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 540 GLN ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 199 ASN ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 282 ASN ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN X 44 GLN ** X 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 278 ASN ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 273 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 34 ASN ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 475 ASN f 737 ASN B 314 ASN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 41 GLN G 90 GLN ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 GLN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 146 GLN k 164 GLN q 55 GLN ** r 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.3420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 106739 Z= 0.234 Angle : 0.682 15.275 144395 Z= 0.347 Chirality : 0.044 0.262 16440 Planarity : 0.005 0.133 18674 Dihedral : 6.976 171.047 14855 Min Nonbonded Distance : 1.847 Molprobity Statistics. All-atom Clashscore : 13.53 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.70 % Favored : 92.15 % Rotamer: Outliers : 2.59 % Allowed : 13.53 % Favored : 83.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 1.06 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.85 (0.07), residues: 13391 helix: -0.41 (0.07), residues: 6037 sheet: -0.65 (0.11), residues: 1997 loop : -2.38 (0.08), residues: 5357 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP X 225 HIS 0.009 0.001 HIS Y 291 PHE 0.025 0.001 PHE I 60 TYR 0.020 0.001 TYR f 681 ARG 0.007 0.000 ARG H 4 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 912 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 623 time to evaluate : 8.987 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: 0.7471 (tpp) cc_final: 0.6858 (tpp) REVERT: U 325 MET cc_start: 0.9155 (ptm) cc_final: 0.8745 (pmt) REVERT: U 532 MET cc_start: 0.9072 (mtt) cc_final: 0.8785 (mtt) REVERT: U 560 MET cc_start: 0.8119 (mpm) cc_final: 0.7897 (mpm) REVERT: U 894 MET cc_start: 0.8048 (mmt) cc_final: 0.7727 (tpp) REVERT: V 159 LEU cc_start: 0.8257 (OUTLIER) cc_final: 0.8018 (mm) REVERT: V 175 MET cc_start: 0.8312 (mpp) cc_final: 0.8063 (ptp) REVERT: V 176 MET cc_start: 0.8855 (mmm) cc_final: 0.8614 (mmm) REVERT: V 192 MET cc_start: 0.7299 (mpp) cc_final: 0.6337 (mmt) REVERT: V 309 MET cc_start: 0.9184 (OUTLIER) cc_final: 0.8849 (ttt) REVERT: V 398 LEU cc_start: 0.9594 (OUTLIER) cc_final: 0.9378 (mm) REVERT: V 489 MET cc_start: 0.9111 (mmm) cc_final: 0.8861 (mmm) REVERT: V 494 MET cc_start: 0.8850 (tmm) cc_final: 0.8505 (tpp) REVERT: W 88 MET cc_start: 0.6577 (mpt) cc_final: 0.6179 (mmp) REVERT: W 366 MET cc_start: 0.8666 (mtp) cc_final: 0.8447 (ptm) REVERT: X 99 MET cc_start: 0.6679 (mtt) cc_final: 0.6141 (ptm) REVERT: X 198 ASN cc_start: 0.8730 (m-40) cc_final: 0.7613 (t0) REVERT: X 234 GLU cc_start: 0.9005 (tp30) cc_final: 0.8767 (tm-30) REVERT: X 260 MET cc_start: 0.7503 (ttt) cc_final: 0.7264 (tmm) REVERT: X 313 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9141 (mm) REVERT: Y 48 ASN cc_start: 0.7403 (OUTLIER) cc_final: 0.7193 (t0) REVERT: Y 73 MET cc_start: 0.8232 (OUTLIER) cc_final: 0.7537 (ttt) REVERT: Z 48 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8676 (tm) REVERT: Z 190 ARG cc_start: 0.9338 (tpp80) cc_final: 0.9054 (tmm160) REVERT: Z 229 GLN cc_start: 0.9423 (mt0) cc_final: 0.9114 (pm20) REVERT: a 312 MET cc_start: 0.8766 (mmm) cc_final: 0.8390 (mmm) REVERT: a 341 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8397 (pp) REVERT: b 1 MET cc_start: 0.7450 (mtt) cc_final: 0.6692 (ptt) REVERT: b 16 MET cc_start: 0.5386 (tpt) cc_final: 0.4791 (mmt) REVERT: b 67 ASP cc_start: 0.8350 (t0) cc_final: 0.7692 (p0) REVERT: c 46 ARG cc_start: 0.8937 (mmm160) cc_final: 0.8662 (mmm160) REVERT: c 133 PHE cc_start: 0.9091 (OUTLIER) cc_final: 0.8223 (t80) REVERT: c 160 PHE cc_start: 0.7956 (OUTLIER) cc_final: 0.7636 (m-80) REVERT: c 251 LEU cc_start: 0.9150 (OUTLIER) cc_final: 0.8808 (tt) REVERT: d 50 LEU cc_start: 0.8816 (mp) cc_final: 0.8314 (tm) REVERT: e 70 SER cc_start: 0.6768 (m) cc_final: 0.6340 (p) REVERT: f 216 MET cc_start: 0.9128 (tmm) cc_final: 0.8685 (mmm) REVERT: f 407 MET cc_start: 0.8054 (mtm) cc_final: 0.7497 (mpp) REVERT: f 477 MET cc_start: 0.6152 (OUTLIER) cc_final: 0.5747 (mpt) REVERT: f 505 MET cc_start: 0.4095 (OUTLIER) cc_final: 0.3522 (tmm) REVERT: f 582 VAL cc_start: 0.7262 (OUTLIER) cc_final: 0.6848 (p) REVERT: f 688 ARG cc_start: 0.8532 (mpt180) cc_final: 0.8204 (mmt90) REVERT: A 177 VAL cc_start: 0.9304 (OUTLIER) cc_final: 0.9047 (t) REVERT: B 85 MET cc_start: 0.7322 (mtp) cc_final: 0.7085 (ptp) REVERT: B 266 LEU cc_start: 0.9426 (OUTLIER) cc_final: 0.9226 (tt) REVERT: B 319 PHE cc_start: 0.7936 (OUTLIER) cc_final: 0.7481 (p90) REVERT: D 163 MET cc_start: 0.8077 (OUTLIER) cc_final: 0.7777 (mmp) REVERT: D 384 MET cc_start: 0.8583 (mmm) cc_final: 0.8341 (mmt) REVERT: F 73 ILE cc_start: 0.9025 (OUTLIER) cc_final: 0.8793 (tp) REVERT: F 320 PHE cc_start: 0.8627 (OUTLIER) cc_final: 0.8170 (t80) REVERT: u 1 MET cc_start: 0.0065 (pp-130) cc_final: -0.0246 (pp-130) REVERT: w 1 MET cc_start: 0.1000 (pmt) cc_final: 0.0761 (ppp) REVERT: L 140 MET cc_start: 0.8554 (OUTLIER) cc_final: 0.8012 (mmm) REVERT: N 120 MET cc_start: 0.8523 (ttp) cc_final: 0.8319 (ttm) REVERT: Q 68 LYS cc_start: 0.8973 (tppp) cc_final: 0.8567 (tppp) REVERT: Q 74 GLU cc_start: 0.7623 (mp0) cc_final: 0.7404 (mp0) REVERT: S 115 GLU cc_start: 0.8694 (pm20) cc_final: 0.8433 (pm20) REVERT: S 116 GLU cc_start: 0.8618 (mp0) cc_final: 0.8147 (mp0) REVERT: g 120 ASP cc_start: 0.8711 (m-30) cc_final: 0.8213 (m-30) REVERT: g 236 ASP cc_start: 0.9278 (OUTLIER) cc_final: 0.8907 (m-30) REVERT: h 121 TYR cc_start: 0.8648 (OUTLIER) cc_final: 0.8329 (t80) REVERT: j 23 GLN cc_start: 0.9001 (mt0) cc_final: 0.8646 (mp10) REVERT: j 146 GLN cc_start: 0.8819 (OUTLIER) cc_final: 0.8455 (tm-30) REVERT: k 107 MET cc_start: 0.8262 (ttm) cc_final: 0.8058 (ttm) REVERT: l 206 THR cc_start: 0.8498 (p) cc_final: 0.8258 (t) REVERT: m 39 ILE cc_start: 0.8329 (OUTLIER) cc_final: 0.7965 (pp) REVERT: o 64 GLU cc_start: 0.8420 (tp30) cc_final: 0.8187 (tp30) REVERT: o 84 LYS cc_start: 0.9595 (OUTLIER) cc_final: 0.9308 (ptpt) REVERT: q 38 MET cc_start: 0.8998 (OUTLIER) cc_final: 0.8547 (mtp) outliers start: 289 outliers final: 86 residues processed: 836 average time/residue: 1.8370 time to fit residues: 2187.4148 Evaluate side-chains 693 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 580 time to evaluate : 8.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 282 ASN Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain V residue 398 LEU Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 213 PHE Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 351 ASN Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain a residue 205 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 160 PHE Chi-restraints excluded: chain c residue 204 THR Chi-restraints excluded: chain c residue 251 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 176 ASP Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 170 TRP Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 477 MET Chi-restraints excluded: chain f residue 505 MET Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 582 VAL Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 761 MET Chi-restraints excluded: chain f residue 782 HIS Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 173 THR Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 86 LYS Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 185 LEU Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 73 ILE Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain J residue 52 LYS Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain K residue 147 ASP Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 120 ASP Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 236 ASP Chi-restraints excluded: chain h residue 121 TYR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain j residue 146 GLN Chi-restraints excluded: chain m residue 27 MET Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 1071 optimal weight: 7.9990 chunk 730 optimal weight: 7.9990 chunk 18 optimal weight: 10.0000 chunk 957 optimal weight: 6.9990 chunk 530 optimal weight: 7.9990 chunk 1097 optimal weight: 10.0000 chunk 889 optimal weight: 10.0000 chunk 1 optimal weight: 7.9990 chunk 656 optimal weight: 7.9990 chunk 1154 optimal weight: 8.9990 chunk 324 optimal weight: 7.9990 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 805 ASN ** V 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 329 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 213 GLN X 416 ASN Y 48 ASN Y 388 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 273 GLN ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 737 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 65 GLN ** D 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 196 GLN F 321 GLN ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN T 188 GLN ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 29 GLN ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8487 moved from start: 0.3842 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.070 106739 Z= 0.411 Angle : 0.762 18.244 144395 Z= 0.389 Chirality : 0.046 0.262 16440 Planarity : 0.005 0.132 18674 Dihedral : 7.001 167.839 14854 Min Nonbonded Distance : 1.782 Molprobity Statistics. All-atom Clashscore : 15.68 Ramachandran Plot: Outliers : 0.16 % Allowed : 8.98 % Favored : 90.86 % Rotamer: Outliers : 2.93 % Allowed : 14.41 % Favored : 82.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 1.27 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.07), residues: 13391 helix: -0.19 (0.07), residues: 6038 sheet: -0.61 (0.11), residues: 2027 loop : -2.34 (0.08), residues: 5326 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP U 770 HIS 0.012 0.002 HIS j 154 PHE 0.027 0.002 PHE I 60 TYR 0.023 0.002 TYR m 198 ARG 0.010 0.001 ARG V 148 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 915 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 588 time to evaluate : 9.137 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: 0.7567 (tpp) cc_final: 0.6886 (tpp) REVERT: U 325 MET cc_start: 0.9153 (ptm) cc_final: 0.8769 (pmt) REVERT: U 520 MET cc_start: 0.8978 (tpp) cc_final: 0.8300 (OUTLIER) REVERT: U 532 MET cc_start: 0.9085 (mtt) cc_final: 0.8731 (mtm) REVERT: U 894 MET cc_start: 0.8201 (mmt) cc_final: 0.7819 (tmm) REVERT: V 159 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.7989 (mm) REVERT: V 176 MET cc_start: 0.8921 (mmm) cc_final: 0.8690 (mmm) REVERT: V 192 MET cc_start: 0.7378 (mpp) cc_final: 0.6411 (mmt) REVERT: V 205 LEU cc_start: 0.8913 (mp) cc_final: 0.8551 (tm) REVERT: V 309 MET cc_start: 0.9201 (OUTLIER) cc_final: 0.8849 (ttt) REVERT: V 398 LEU cc_start: 0.9596 (OUTLIER) cc_final: 0.9371 (mm) REVERT: V 489 MET cc_start: 0.9126 (mmm) cc_final: 0.8879 (mmm) REVERT: X 99 MET cc_start: 0.6572 (mtt) cc_final: 0.6280 (ptm) REVERT: X 198 ASN cc_start: 0.8813 (m-40) cc_final: 0.7796 (t0) REVERT: X 212 MET cc_start: 0.9140 (OUTLIER) cc_final: 0.8722 (ttm) REVERT: X 234 GLU cc_start: 0.9044 (tp30) cc_final: 0.8833 (tm-30) REVERT: X 260 MET cc_start: 0.7613 (OUTLIER) cc_final: 0.6457 (ttt) REVERT: X 313 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9161 (mm) REVERT: Y 48 ASN cc_start: 0.7783 (OUTLIER) cc_final: 0.7420 (t0) REVERT: Y 73 MET cc_start: 0.8183 (OUTLIER) cc_final: 0.7438 (ttt) REVERT: Y 282 MET cc_start: 0.8763 (tpp) cc_final: 0.8528 (ttm) REVERT: Z 39 LEU cc_start: 0.9612 (OUTLIER) cc_final: 0.9294 (mt) REVERT: Z 48 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8775 (tm) REVERT: Z 190 ARG cc_start: 0.9346 (tpp80) cc_final: 0.9030 (tmm160) REVERT: Z 229 GLN cc_start: 0.9395 (mt0) cc_final: 0.9102 (pm20) REVERT: a 312 MET cc_start: 0.8859 (mmm) cc_final: 0.8543 (mmm) REVERT: a 341 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8449 (pp) REVERT: a 365 MET cc_start: 0.9421 (mmm) cc_final: 0.9127 (mmt) REVERT: b 16 MET cc_start: 0.5625 (tpt) cc_final: 0.5033 (mmt) REVERT: b 67 ASP cc_start: 0.8495 (t0) cc_final: 0.7715 (p0) REVERT: c 46 ARG cc_start: 0.8977 (mmm160) cc_final: 0.8730 (mmm160) REVERT: c 133 PHE cc_start: 0.9169 (OUTLIER) cc_final: 0.8803 (t80) REVERT: c 160 PHE cc_start: 0.8098 (OUTLIER) cc_final: 0.7409 (m-80) REVERT: c 226 MET cc_start: 0.7725 (mtm) cc_final: 0.7177 (mtm) REVERT: c 303 MET cc_start: 0.8966 (mtp) cc_final: 0.8201 (ttm) REVERT: d 50 LEU cc_start: 0.8883 (mp) cc_final: 0.8387 (tm) REVERT: e 70 SER cc_start: 0.6923 (m) cc_final: 0.6490 (p) REVERT: f 26 GLU cc_start: 0.4146 (OUTLIER) cc_final: 0.3174 (pp20) REVERT: f 216 MET cc_start: 0.9188 (tmm) cc_final: 0.8866 (mmm) REVERT: f 239 TYR cc_start: 0.7436 (t80) cc_final: 0.6238 (t80) REVERT: f 297 MET cc_start: 0.6278 (ptt) cc_final: 0.5991 (ptp) REVERT: f 321 MET cc_start: 0.5219 (mmt) cc_final: 0.4996 (mmt) REVERT: f 407 MET cc_start: 0.8067 (mtm) cc_final: 0.7533 (mpp) REVERT: f 416 MET cc_start: 0.8724 (OUTLIER) cc_final: 0.8334 (ppp) REVERT: f 477 MET cc_start: 0.5840 (OUTLIER) cc_final: 0.5429 (mpt) REVERT: f 640 LYS cc_start: 0.7175 (OUTLIER) cc_final: 0.5824 (tptp) REVERT: f 688 ARG cc_start: 0.8561 (mpt180) cc_final: 0.8198 (mmt90) REVERT: f 843 SER cc_start: 0.5504 (OUTLIER) cc_final: 0.4811 (p) REVERT: A 177 VAL cc_start: 0.9312 (OUTLIER) cc_final: 0.9074 (t) REVERT: A 277 ILE cc_start: 0.8983 (OUTLIER) cc_final: 0.8632 (pp) REVERT: A 319 MET cc_start: 0.8162 (OUTLIER) cc_final: 0.7735 (mmm) REVERT: B 85 MET cc_start: 0.7295 (mtp) cc_final: 0.7057 (ptp) REVERT: B 319 PHE cc_start: 0.8195 (OUTLIER) cc_final: 0.7734 (p90) REVERT: C 130 LYS cc_start: 0.7629 (OUTLIER) cc_final: 0.7186 (pttp) REVERT: D 163 MET cc_start: 0.8193 (OUTLIER) cc_final: 0.7989 (mmp) REVERT: D 384 MET cc_start: 0.8633 (mmm) cc_final: 0.8387 (mmt) REVERT: F 73 ILE cc_start: 0.9035 (OUTLIER) cc_final: 0.8833 (tp) REVERT: F 320 PHE cc_start: 0.8611 (OUTLIER) cc_final: 0.8188 (t80) REVERT: u 1 MET cc_start: 0.0225 (pp-130) cc_final: -0.0075 (pp-130) REVERT: w 1 MET cc_start: 0.1294 (pmt) cc_final: 0.1070 (ppp) REVERT: K 10 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.8179 (mtt90) REVERT: M 201 HIS cc_start: 0.8855 (OUTLIER) cc_final: 0.8243 (p-80) REVERT: S 115 GLU cc_start: 0.8731 (pm20) cc_final: 0.8474 (pm20) REVERT: S 116 GLU cc_start: 0.8684 (mp0) cc_final: 0.8209 (mp0) REVERT: T 110 MET cc_start: 0.8499 (OUTLIER) cc_final: 0.8256 (mmt) REVERT: g 120 ASP cc_start: 0.8729 (m-30) cc_final: 0.8243 (m-30) REVERT: g 236 ASP cc_start: 0.9265 (OUTLIER) cc_final: 0.8890 (m-30) REVERT: h 121 TYR cc_start: 0.8767 (OUTLIER) cc_final: 0.8437 (t80) REVERT: j 23 GLN cc_start: 0.9049 (mt0) cc_final: 0.8715 (mp10) REVERT: k 107 MET cc_start: 0.8325 (ttm) cc_final: 0.8075 (ttm) REVERT: l 206 THR cc_start: 0.8563 (p) cc_final: 0.8349 (t) REVERT: m 39 ILE cc_start: 0.8402 (OUTLIER) cc_final: 0.8031 (pp) REVERT: m 136 MET cc_start: 0.8524 (mtt) cc_final: 0.8303 (mtt) REVERT: n 95 MET cc_start: 0.8068 (OUTLIER) cc_final: 0.7839 (mmm) REVERT: o 64 GLU cc_start: 0.8422 (tp30) cc_final: 0.8187 (tp30) REVERT: o 84 LYS cc_start: 0.9623 (OUTLIER) cc_final: 0.9342 (ptpt) REVERT: q 38 MET cc_start: 0.9002 (OUTLIER) cc_final: 0.8610 (mtp) outliers start: 327 outliers final: 124 residues processed: 837 average time/residue: 1.6312 time to fit residues: 1919.4631 Evaluate side-chains 718 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 560 time to evaluate : 8.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 21 GLU Chi-restraints excluded: chain U residue 135 ASN Chi-restraints excluded: chain U residue 376 MET Chi-restraints excluded: chain U residue 548 LEU Chi-restraints excluded: chain U residue 585 THR Chi-restraints excluded: chain U residue 629 THR Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain V residue 398 LEU Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 78 LYS Chi-restraints excluded: chain W residue 90 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 260 MET Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 112 CYS Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 325 VAL Chi-restraints excluded: chain Y residue 351 ASN Chi-restraints excluded: chain Y residue 356 THR Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 122 VAL Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 182 THR Chi-restraints excluded: chain a residue 131 THR Chi-restraints excluded: chain a residue 149 THR Chi-restraints excluded: chain a residue 205 LEU Chi-restraints excluded: chain a residue 216 LEU Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 54 LEU Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 160 PHE Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 170 TRP Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 416 MET Chi-restraints excluded: chain f residue 477 MET Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 640 LYS Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 764 LEU Chi-restraints excluded: chain f residue 782 HIS Chi-restraints excluded: chain f residue 843 SER Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 173 THR Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 277 ILE Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 86 LYS Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 150 MET Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 163 MET Chi-restraints excluded: chain D residue 185 LEU Chi-restraints excluded: chain D residue 204 MET Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 283 ASP Chi-restraints excluded: chain F residue 73 ILE Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 182 THR Chi-restraints excluded: chain F residue 289 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 126 THR Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 121 TYR Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 52 LYS Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain K residue 10 ARG Chi-restraints excluded: chain K residue 147 ASP Chi-restraints excluded: chain K residue 228 MET Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 228 ASP Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain M residue 201 HIS Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain R residue 138 VAL Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain S residue 191 ASP Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 110 MET Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 236 ASP Chi-restraints excluded: chain h residue 121 TYR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 38 LEU Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain l residue 77 LEU Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain m residue 27 MET Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 204 VAL Chi-restraints excluded: chain n residue 39 ASP Chi-restraints excluded: chain n residue 95 MET Chi-restraints excluded: chain n residue 116 MET Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 432 optimal weight: 6.9990 chunk 1158 optimal weight: 10.0000 chunk 254 optimal weight: 5.9990 chunk 755 optimal weight: 3.9990 chunk 317 optimal weight: 40.0000 chunk 1287 optimal weight: 6.9990 chunk 1069 optimal weight: 3.9990 chunk 596 optimal weight: 5.9990 chunk 107 optimal weight: 0.0270 chunk 425 optimal weight: 8.9990 chunk 676 optimal weight: 5.9990 overall best weight: 4.0046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 697 GLN ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 329 HIS ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 278 ASN ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 102 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 737 ASN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 HIS ** E 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 155 HIS P 173 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 164 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.3999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 106739 Z= 0.241 Angle : 0.691 15.528 144395 Z= 0.348 Chirality : 0.044 0.246 16440 Planarity : 0.005 0.131 18674 Dihedral : 6.785 163.532 14853 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 13.77 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.91 % Favored : 91.96 % Rotamer: Outliers : 2.65 % Allowed : 15.21 % Favored : 82.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 1.06 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.07), residues: 13391 helix: 0.05 (0.07), residues: 6027 sheet: -0.51 (0.11), residues: 2039 loop : -2.21 (0.08), residues: 5325 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP X 225 HIS 0.010 0.001 HIS j 154 PHE 0.030 0.001 PHE I 60 TYR 0.025 0.001 TYR U 179 ARG 0.009 0.000 ARG U 616 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 894 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 295 poor density : 599 time to evaluate : 8.934 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 188 MET cc_start: 0.7598 (tpp) cc_final: 0.6916 (tpp) REVERT: U 325 MET cc_start: 0.9144 (ptm) cc_final: 0.8769 (pmt) REVERT: U 423 MET cc_start: 0.8064 (tmm) cc_final: 0.7852 (tmm) REVERT: U 520 MET cc_start: 0.8950 (tpp) cc_final: 0.8302 (OUTLIER) REVERT: U 532 MET cc_start: 0.9099 (mtt) cc_final: 0.8735 (mtm) REVERT: U 770 TRP cc_start: 0.6986 (OUTLIER) cc_final: 0.6750 (m-10) REVERT: U 894 MET cc_start: 0.8171 (mmt) cc_final: 0.7956 (tpp) REVERT: V 159 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7862 (mm) REVERT: V 192 MET cc_start: 0.7351 (mpp) cc_final: 0.6415 (mmt) REVERT: V 205 LEU cc_start: 0.8898 (mp) cc_final: 0.8558 (tm) REVERT: V 309 MET cc_start: 0.9162 (OUTLIER) cc_final: 0.8858 (ttt) REVERT: V 398 LEU cc_start: 0.9587 (OUTLIER) cc_final: 0.9381 (mm) REVERT: V 489 MET cc_start: 0.9097 (mmm) cc_final: 0.8846 (mmm) REVERT: V 494 MET cc_start: 0.8142 (OUTLIER) cc_final: 0.7845 (tpt) REVERT: W 88 MET cc_start: 0.6769 (mpt) cc_final: 0.6306 (mmp) REVERT: W 104 MET cc_start: 0.7331 (mtt) cc_final: 0.7010 (ptp) REVERT: W 230 MET cc_start: 0.9214 (mtm) cc_final: 0.8966 (mtm) REVERT: X 198 ASN cc_start: 0.8768 (m-40) cc_final: 0.7734 (t0) REVERT: X 212 MET cc_start: 0.9099 (OUTLIER) cc_final: 0.8703 (ttm) REVERT: X 234 GLU cc_start: 0.9015 (tp30) cc_final: 0.8794 (tm-30) REVERT: X 313 LEU cc_start: 0.9516 (OUTLIER) cc_final: 0.9167 (mm) REVERT: X 394 ASP cc_start: 0.8005 (p0) cc_final: 0.7753 (p0) REVERT: Y 48 ASN cc_start: 0.7667 (OUTLIER) cc_final: 0.7071 (t0) REVERT: Y 282 MET cc_start: 0.8752 (tpp) cc_final: 0.8510 (ttm) REVERT: Z 39 LEU cc_start: 0.9611 (OUTLIER) cc_final: 0.9304 (mt) REVERT: Z 48 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8750 (tm) REVERT: Z 190 ARG cc_start: 0.9353 (tpp80) cc_final: 0.9069 (tmm160) REVERT: Z 229 GLN cc_start: 0.9397 (mt0) cc_final: 0.9070 (pm20) REVERT: a 312 MET cc_start: 0.8892 (mmm) cc_final: 0.8546 (mmm) REVERT: a 341 LEU cc_start: 0.8785 (OUTLIER) cc_final: 0.8441 (pp) REVERT: a 365 MET cc_start: 0.9384 (mmm) cc_final: 0.9080 (mpp) REVERT: b 1 MET cc_start: 0.7338 (mtm) cc_final: 0.6790 (ptt) REVERT: b 16 MET cc_start: 0.5712 (tpt) cc_final: 0.5077 (mmt) REVERT: b 67 ASP cc_start: 0.8475 (t0) cc_final: 0.7696 (p0) REVERT: c 46 ARG cc_start: 0.8963 (mmm160) cc_final: 0.8724 (mmm160) REVERT: c 133 PHE cc_start: 0.9141 (OUTLIER) cc_final: 0.8788 (t80) REVERT: c 303 MET cc_start: 0.8854 (mtp) cc_final: 0.8309 (ttm) REVERT: d 50 LEU cc_start: 0.8889 (mp) cc_final: 0.8381 (tm) REVERT: e 70 SER cc_start: 0.6834 (m) cc_final: 0.6384 (p) REVERT: f 26 GLU cc_start: 0.4297 (OUTLIER) cc_final: 0.3296 (pp20) REVERT: f 216 MET cc_start: 0.9194 (tmm) cc_final: 0.8814 (mmm) REVERT: f 321 MET cc_start: 0.5062 (mmt) cc_final: 0.4813 (mmt) REVERT: f 407 MET cc_start: 0.8023 (mtm) cc_final: 0.7475 (mpm) REVERT: f 416 MET cc_start: 0.8723 (OUTLIER) cc_final: 0.8353 (ppp) REVERT: f 640 LYS cc_start: 0.7207 (OUTLIER) cc_final: 0.5851 (tptp) REVERT: f 688 ARG cc_start: 0.8536 (mpt180) cc_final: 0.8213 (mmt90) REVERT: f 843 SER cc_start: 0.5412 (OUTLIER) cc_final: 0.4666 (p) REVERT: A 177 VAL cc_start: 0.9288 (OUTLIER) cc_final: 0.9046 (t) REVERT: A 277 ILE cc_start: 0.8930 (OUTLIER) cc_final: 0.8446 (pp) REVERT: A 319 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7593 (mmm) REVERT: B 85 MET cc_start: 0.7298 (mtp) cc_final: 0.7080 (ptp) REVERT: B 319 PHE cc_start: 0.7992 (OUTLIER) cc_final: 0.7543 (p90) REVERT: C 327 ASP cc_start: 0.8456 (OUTLIER) cc_final: 0.8126 (p0) REVERT: E 385 ASP cc_start: 0.6908 (p0) cc_final: 0.6591 (p0) REVERT: F 73 ILE cc_start: 0.9061 (OUTLIER) cc_final: 0.8860 (tp) REVERT: F 320 PHE cc_start: 0.8570 (OUTLIER) cc_final: 0.8168 (t80) REVERT: u 1 MET cc_start: 0.0303 (pp-130) cc_final: 0.0023 (pp-130) REVERT: K 10 ARG cc_start: 0.8749 (OUTLIER) cc_final: 0.8079 (mtt90) REVERT: M 201 HIS cc_start: 0.8762 (OUTLIER) cc_final: 0.8181 (p-80) REVERT: S 115 GLU cc_start: 0.8704 (pm20) cc_final: 0.8442 (pm20) REVERT: S 116 GLU cc_start: 0.8657 (mp0) cc_final: 0.8189 (mp0) REVERT: T 110 MET cc_start: 0.8453 (OUTLIER) cc_final: 0.8241 (mmt) REVERT: g 120 ASP cc_start: 0.8709 (m-30) cc_final: 0.8215 (m-30) REVERT: g 236 ASP cc_start: 0.9269 (OUTLIER) cc_final: 0.8890 (m-30) REVERT: h 121 TYR cc_start: 0.8649 (OUTLIER) cc_final: 0.8300 (t80) REVERT: j 23 GLN cc_start: 0.9037 (mt0) cc_final: 0.8681 (mp10) REVERT: j 30 SER cc_start: 0.8677 (m) cc_final: 0.8305 (t) REVERT: j 118 TYR cc_start: 0.9069 (OUTLIER) cc_final: 0.8331 (t80) REVERT: l 206 THR cc_start: 0.8486 (p) cc_final: 0.8257 (t) REVERT: m 39 ILE cc_start: 0.8271 (OUTLIER) cc_final: 0.7963 (pt) REVERT: n 95 MET cc_start: 0.8063 (OUTLIER) cc_final: 0.7795 (mmm) REVERT: o 64 GLU cc_start: 0.8404 (tp30) cc_final: 0.8170 (tp30) REVERT: o 84 LYS cc_start: 0.9593 (OUTLIER) cc_final: 0.9308 (ptpt) REVERT: q 38 MET cc_start: 0.9002 (OUTLIER) cc_final: 0.8539 (mtp) outliers start: 295 outliers final: 125 residues processed: 827 average time/residue: 1.6083 time to fit residues: 1872.5006 Evaluate side-chains 724 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 567 time to evaluate : 8.945 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 21 GLU Chi-restraints excluded: chain U residue 135 ASN Chi-restraints excluded: chain U residue 548 LEU Chi-restraints excluded: chain U residue 770 TRP Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 226 VAL Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain V residue 398 LEU Chi-restraints excluded: chain V residue 494 MET Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 90 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 413 ILE Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 256 LEU Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 325 VAL Chi-restraints excluded: chain Y residue 344 HIS Chi-restraints excluded: chain Y residue 351 ASN Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 182 THR Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 131 THR Chi-restraints excluded: chain a residue 205 LEU Chi-restraints excluded: chain a residue 336 VAL Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain a residue 373 ASP Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 204 THR Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 170 TRP Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 416 MET Chi-restraints excluded: chain f residue 553 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 640 LYS Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 755 ASP Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 843 SER Chi-restraints excluded: chain f residue 850 VAL Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 173 THR Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 277 ILE Chi-restraints excluded: chain A residue 319 MET Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 86 LYS Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 185 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain E residue 102 MET Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 73 ILE Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 289 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 51 VAL Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 86 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain J residue 52 LYS Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain K residue 10 ARG Chi-restraints excluded: chain K residue 147 ASP Chi-restraints excluded: chain K residue 206 MET Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain M residue 201 HIS Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 6 VAL Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain R residue 138 VAL Chi-restraints excluded: chain S residue 191 ASP Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 110 MET Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 236 ASP Chi-restraints excluded: chain h residue 121 TYR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 108 LEU Chi-restraints excluded: chain m residue 243 LEU Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 95 MET Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 84 LYS Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain p residue 193 ASP Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 1241 optimal weight: 5.9990 chunk 145 optimal weight: 6.9990 chunk 733 optimal weight: 0.7980 chunk 940 optimal weight: 2.9990 chunk 728 optimal weight: 1.9990 chunk 1084 optimal weight: 6.9990 chunk 719 optimal weight: 6.9990 chunk 1282 optimal weight: 20.0000 chunk 802 optimal weight: 5.9990 chunk 782 optimal weight: 9.9990 chunk 592 optimal weight: 0.9990 overall best weight: 2.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN Z 77 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 128 ASN ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 782 HIS C 36 ASN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 214 ASN P 31 GLN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN S 159 GLN ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 164 GLN p 93 ASN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8423 moved from start: 0.4171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 106739 Z= 0.192 Angle : 0.672 14.530 144395 Z= 0.334 Chirality : 0.044 0.270 16440 Planarity : 0.004 0.129 18674 Dihedral : 6.548 157.936 14852 Min Nonbonded Distance : 1.891 Molprobity Statistics. All-atom Clashscore : 12.94 Ramachandran Plot: Outliers : 0.10 % Allowed : 8.01 % Favored : 91.89 % Rotamer: Outliers : 2.26 % Allowed : 16.15 % Favored : 81.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 0.85 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.11 (0.07), residues: 13391 helix: 0.32 (0.07), residues: 5982 sheet: -0.37 (0.12), residues: 2029 loop : -2.10 (0.08), residues: 5380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP X 225 HIS 0.011 0.001 HIS j 154 PHE 0.033 0.001 PHE W 214 TYR 0.022 0.001 TYR V 166 ARG 0.012 0.000 ARG f 845 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 852 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 600 time to evaluate : 8.393 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.9000 (mmm) cc_final: 0.8539 (mmm) REVERT: U 188 MET cc_start: 0.7581 (tpp) cc_final: 0.6962 (tpp) REVERT: U 325 MET cc_start: 0.9156 (ptm) cc_final: 0.8756 (pmt) REVERT: U 423 MET cc_start: 0.8128 (tmm) cc_final: 0.7891 (tmm) REVERT: U 520 MET cc_start: 0.8909 (tpp) cc_final: 0.8013 (tpp) REVERT: U 532 MET cc_start: 0.9094 (mtt) cc_final: 0.8748 (mtt) REVERT: U 894 MET cc_start: 0.8099 (mmt) cc_final: 0.7783 (tpp) REVERT: V 159 LEU cc_start: 0.8191 (OUTLIER) cc_final: 0.7968 (mm) REVERT: V 163 VAL cc_start: 0.6216 (OUTLIER) cc_final: 0.5659 (p) REVERT: V 175 MET cc_start: 0.7852 (mpt) cc_final: 0.7274 (ptp) REVERT: V 192 MET cc_start: 0.7313 (mpp) cc_final: 0.6423 (mmt) REVERT: V 309 MET cc_start: 0.9119 (OUTLIER) cc_final: 0.8837 (ttt) REVERT: V 398 LEU cc_start: 0.9581 (OUTLIER) cc_final: 0.9381 (mm) REVERT: V 494 MET cc_start: 0.8408 (OUTLIER) cc_final: 0.8017 (tpt) REVERT: W 88 MET cc_start: 0.6609 (mpt) cc_final: 0.6151 (mmp) REVERT: W 312 MET cc_start: 0.7837 (tpp) cc_final: 0.7266 (ppp) REVERT: X 130 GLU cc_start: 0.9050 (OUTLIER) cc_final: 0.8635 (mp0) REVERT: X 198 ASN cc_start: 0.8751 (m-40) cc_final: 0.7734 (t0) REVERT: X 212 MET cc_start: 0.9074 (OUTLIER) cc_final: 0.8673 (ttm) REVERT: X 313 LEU cc_start: 0.9511 (OUTLIER) cc_final: 0.9159 (mm) REVERT: X 394 ASP cc_start: 0.7974 (p0) cc_final: 0.7631 (p0) REVERT: Y 48 ASN cc_start: 0.8031 (OUTLIER) cc_final: 0.7324 (t0) REVERT: Y 50 MET cc_start: 0.7433 (mmp) cc_final: 0.6739 (mmp) REVERT: Y 73 MET cc_start: 0.8037 (OUTLIER) cc_final: 0.7195 (ttt) REVERT: Z 39 LEU cc_start: 0.9597 (OUTLIER) cc_final: 0.9304 (mt) REVERT: Z 48 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8739 (tm) REVERT: Z 190 ARG cc_start: 0.9338 (tpp80) cc_final: 0.9085 (tmm160) REVERT: Z 229 GLN cc_start: 0.9402 (mt0) cc_final: 0.9079 (pm20) REVERT: Z 289 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7548 (pm20) REVERT: a 312 MET cc_start: 0.8902 (mmm) cc_final: 0.8452 (mmm) REVERT: a 341 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8432 (pp) REVERT: a 365 MET cc_start: 0.9349 (mmm) cc_final: 0.9056 (mpp) REVERT: b 16 MET cc_start: 0.5944 (tpt) cc_final: 0.5205 (mmt) REVERT: b 67 ASP cc_start: 0.8495 (t0) cc_final: 0.7689 (p0) REVERT: c 46 ARG cc_start: 0.8944 (mmm160) cc_final: 0.8728 (mmm160) REVERT: c 57 MET cc_start: 0.8618 (OUTLIER) cc_final: 0.8381 (pmm) REVERT: c 133 PHE cc_start: 0.9069 (OUTLIER) cc_final: 0.8717 (t80) REVERT: c 303 MET cc_start: 0.8774 (mtp) cc_final: 0.8540 (ttm) REVERT: d 50 LEU cc_start: 0.8903 (mp) cc_final: 0.8403 (tm) REVERT: e 1 MET cc_start: 0.2688 (ppp) cc_final: 0.2477 (tpt) REVERT: e 70 SER cc_start: 0.6759 (m) cc_final: 0.6303 (p) REVERT: f 26 GLU cc_start: 0.4195 (OUTLIER) cc_final: 0.3299 (pp20) REVERT: f 216 MET cc_start: 0.9197 (tmm) cc_final: 0.8880 (mmm) REVERT: f 239 TYR cc_start: 0.7498 (t80) cc_final: 0.6304 (t80) REVERT: f 321 MET cc_start: 0.4970 (mmt) cc_final: 0.4743 (mmt) REVERT: f 407 MET cc_start: 0.7997 (mtm) cc_final: 0.7432 (mpm) REVERT: f 416 MET cc_start: 0.8785 (ptm) cc_final: 0.8441 (ppp) REVERT: f 505 MET cc_start: 0.3537 (pp-130) cc_final: 0.2765 (pp-130) REVERT: f 524 MET cc_start: 0.8325 (ptt) cc_final: 0.8036 (ppp) REVERT: f 640 LYS cc_start: 0.7192 (OUTLIER) cc_final: 0.5785 (tptp) REVERT: f 688 ARG cc_start: 0.8566 (mpt180) cc_final: 0.8244 (mmt90) REVERT: f 822 VAL cc_start: 0.6418 (OUTLIER) cc_final: 0.6116 (p) REVERT: f 843 SER cc_start: 0.5278 (OUTLIER) cc_final: 0.4469 (p) REVERT: A 177 VAL cc_start: 0.9231 (OUTLIER) cc_final: 0.9008 (t) REVERT: A 277 ILE cc_start: 0.8917 (OUTLIER) cc_final: 0.8185 (pp) REVERT: B 319 PHE cc_start: 0.7811 (OUTLIER) cc_final: 0.7221 (p90) REVERT: C 327 ASP cc_start: 0.8426 (OUTLIER) cc_final: 0.8114 (p0) REVERT: D 163 MET cc_start: 0.7710 (mmp) cc_final: 0.7448 (mmp) REVERT: D 395 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.8925 (mm) REVERT: E 262 ASN cc_start: 0.9221 (OUTLIER) cc_final: 0.8951 (t0) REVERT: E 385 ASP cc_start: 0.6721 (p0) cc_final: 0.6387 (p0) REVERT: F 320 PHE cc_start: 0.8486 (OUTLIER) cc_final: 0.8072 (t80) REVERT: u 1 MET cc_start: 0.0369 (pp-130) cc_final: 0.0079 (pp-130) REVERT: w 1 MET cc_start: 0.1499 (pmt) cc_final: -0.1044 (mpp) REVERT: M 221 ASN cc_start: 0.8819 (t0) cc_final: 0.8455 (t0) REVERT: S 115 GLU cc_start: 0.8673 (pm20) cc_final: 0.8398 (pm20) REVERT: S 116 GLU cc_start: 0.8648 (mp0) cc_final: 0.8174 (mp0) REVERT: T 110 MET cc_start: 0.8444 (OUTLIER) cc_final: 0.8236 (mmt) REVERT: g 120 ASP cc_start: 0.8692 (m-30) cc_final: 0.8195 (m-30) REVERT: g 236 ASP cc_start: 0.9248 (OUTLIER) cc_final: 0.8831 (m-30) REVERT: h 121 TYR cc_start: 0.8553 (OUTLIER) cc_final: 0.8080 (t80) REVERT: i 116 ASP cc_start: 0.8823 (m-30) cc_final: 0.8448 (m-30) REVERT: j 23 GLN cc_start: 0.9034 (mt0) cc_final: 0.8744 (mp10) REVERT: j 30 SER cc_start: 0.8654 (m) cc_final: 0.8263 (t) REVERT: j 118 TYR cc_start: 0.9005 (OUTLIER) cc_final: 0.8494 (t80) REVERT: k 228 MET cc_start: 0.8865 (ttt) cc_final: 0.8625 (ttt) REVERT: l 206 THR cc_start: 0.8190 (p) cc_final: 0.7933 (t) REVERT: m 39 ILE cc_start: 0.8130 (OUTLIER) cc_final: 0.7813 (pt) REVERT: o 64 GLU cc_start: 0.8391 (tp30) cc_final: 0.8152 (tp30) REVERT: q 38 MET cc_start: 0.8979 (OUTLIER) cc_final: 0.8486 (mtp) outliers start: 252 outliers final: 124 residues processed: 804 average time/residue: 1.6093 time to fit residues: 1833.9832 Evaluate side-chains 728 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 571 time to evaluate : 8.846 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 21 GLU Chi-restraints excluded: chain U residue 135 ASN Chi-restraints excluded: chain U residue 548 LEU Chi-restraints excluded: chain U residue 585 THR Chi-restraints excluded: chain U residue 786 THR Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain V residue 398 LEU Chi-restraints excluded: chain V residue 494 MET Chi-restraints excluded: chain W residue 14 VAL Chi-restraints excluded: chain W residue 78 LYS Chi-restraints excluded: chain W residue 90 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 183 LEU Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 260 MET Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 308 LEU Chi-restraints excluded: chain Y residue 325 VAL Chi-restraints excluded: chain Y residue 344 HIS Chi-restraints excluded: chain Y residue 351 ASN Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 135 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 182 THR Chi-restraints excluded: chain Z residue 289 GLU Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 131 THR Chi-restraints excluded: chain a residue 336 VAL Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 49 VAL Chi-restraints excluded: chain c residue 57 MET Chi-restraints excluded: chain c residue 58 LEU Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 204 THR Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 133 MET Chi-restraints excluded: chain f residue 170 TRP Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 553 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 640 LYS Chi-restraints excluded: chain f residue 670 MET Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 778 LEU Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 843 SER Chi-restraints excluded: chain f residue 846 VAL Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 277 ILE Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 185 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 395 LEU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 289 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 83 MET Chi-restraints excluded: chain G residue 126 THR Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 79 MET Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 71 MET Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain K residue 111 SER Chi-restraints excluded: chain K residue 206 MET Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 228 ASP Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain R residue 38 ASN Chi-restraints excluded: chain R residue 138 VAL Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 110 MET Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 236 ASP Chi-restraints excluded: chain h residue 121 TYR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 57 ASP Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 243 LEU Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 793 optimal weight: 4.9990 chunk 512 optimal weight: 9.9990 chunk 766 optimal weight: 0.9980 chunk 386 optimal weight: 0.0570 chunk 252 optimal weight: 5.9990 chunk 248 optimal weight: 10.0000 chunk 815 optimal weight: 6.9990 chunk 874 optimal weight: 2.9990 chunk 634 optimal weight: 7.9990 chunk 119 optimal weight: 6.9990 chunk 1008 optimal weight: 6.9990 overall best weight: 3.0104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 292 GLN Y 48 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 118 ASN ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 782 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 380 GLN ** E 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 214 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8426 moved from start: 0.4289 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 106739 Z= 0.207 Angle : 0.684 18.253 144395 Z= 0.338 Chirality : 0.044 0.336 16440 Planarity : 0.004 0.127 18674 Dihedral : 6.469 154.376 14852 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.85 % Favored : 92.03 % Rotamer: Outliers : 2.14 % Allowed : 16.59 % Favored : 81.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 0.85 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.98 (0.07), residues: 13391 helix: 0.44 (0.07), residues: 5978 sheet: -0.28 (0.12), residues: 2023 loop : -2.05 (0.08), residues: 5390 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP X 225 HIS 0.013 0.001 HIS j 154 PHE 0.026 0.001 PHE I 60 TYR 0.024 0.001 TYR G 159 ARG 0.009 0.000 ARG A 400 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 832 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 594 time to evaluate : 8.931 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 137 MET cc_start: 0.9029 (mmm) cc_final: 0.8562 (mmm) REVERT: U 188 MET cc_start: 0.7616 (tpp) cc_final: 0.6972 (tpp) REVERT: U 325 MET cc_start: 0.9156 (ptm) cc_final: 0.8752 (pmt) REVERT: U 333 MET cc_start: 0.9095 (mpt) cc_final: 0.8588 (pmm) REVERT: U 520 MET cc_start: 0.8900 (tpp) cc_final: 0.8037 (tpp) REVERT: U 532 MET cc_start: 0.9087 (mtt) cc_final: 0.8745 (mtt) REVERT: U 894 MET cc_start: 0.8113 (mmt) cc_final: 0.7793 (tpp) REVERT: V 159 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7985 (mm) REVERT: V 163 VAL cc_start: 0.6131 (OUTLIER) cc_final: 0.5570 (p) REVERT: V 175 MET cc_start: 0.7824 (mpt) cc_final: 0.7311 (ptp) REVERT: V 192 MET cc_start: 0.7306 (mpp) cc_final: 0.6435 (mmt) REVERT: V 205 LEU cc_start: 0.9115 (pp) cc_final: 0.8879 (tm) REVERT: V 309 MET cc_start: 0.9107 (OUTLIER) cc_final: 0.8853 (ttt) REVERT: V 398 LEU cc_start: 0.9581 (OUTLIER) cc_final: 0.9381 (mm) REVERT: V 494 MET cc_start: 0.8485 (OUTLIER) cc_final: 0.8139 (tpt) REVERT: W 10 ASP cc_start: 0.7635 (m-30) cc_final: 0.6704 (p0) REVERT: W 88 MET cc_start: 0.6608 (mpt) cc_final: 0.6240 (mmp) REVERT: W 104 MET cc_start: 0.7254 (mtt) cc_final: 0.7014 (ptp) REVERT: W 118 LEU cc_start: 0.9438 (mp) cc_final: 0.9119 (tt) REVERT: W 230 MET cc_start: 0.9210 (OUTLIER) cc_final: 0.8865 (mtm) REVERT: X 130 GLU cc_start: 0.9059 (OUTLIER) cc_final: 0.8634 (mp0) REVERT: X 198 ASN cc_start: 0.8759 (m-40) cc_final: 0.7757 (t0) REVERT: X 313 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9157 (mm) REVERT: X 394 ASP cc_start: 0.8022 (p0) cc_final: 0.7673 (p0) REVERT: Y 42 MET cc_start: 0.9384 (ppp) cc_final: 0.9021 (ptp) REVERT: Y 48 ASN cc_start: 0.7979 (OUTLIER) cc_final: 0.7084 (t0) REVERT: Y 214 MET cc_start: 0.7091 (mmm) cc_final: 0.6834 (mmt) REVERT: Z 39 LEU cc_start: 0.9589 (OUTLIER) cc_final: 0.9296 (mt) REVERT: Z 48 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8759 (tm) REVERT: Z 190 ARG cc_start: 0.9339 (tpp80) cc_final: 0.9109 (tmm160) REVERT: Z 229 GLN cc_start: 0.9403 (mt0) cc_final: 0.9072 (pm20) REVERT: a 312 MET cc_start: 0.8908 (mmm) cc_final: 0.8628 (mmm) REVERT: a 341 LEU cc_start: 0.8771 (OUTLIER) cc_final: 0.8442 (pp) REVERT: a 365 MET cc_start: 0.9343 (mmm) cc_final: 0.9030 (mpp) REVERT: b 16 MET cc_start: 0.6043 (tpt) cc_final: 0.5315 (mmt) REVERT: b 67 ASP cc_start: 0.8502 (t0) cc_final: 0.7677 (p0) REVERT: c 133 PHE cc_start: 0.9083 (OUTLIER) cc_final: 0.8739 (t80) REVERT: c 167 MET cc_start: 0.8553 (mpm) cc_final: 0.7938 (mmp) REVERT: c 273 LYS cc_start: 0.9243 (OUTLIER) cc_final: 0.9001 (ptmt) REVERT: d 50 LEU cc_start: 0.8922 (mp) cc_final: 0.8443 (tm) REVERT: d 106 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.9110 (tm) REVERT: e 1 MET cc_start: 0.2782 (ppp) cc_final: 0.2568 (tpt) REVERT: e 70 SER cc_start: 0.6849 (m) cc_final: 0.6372 (p) REVERT: f 26 GLU cc_start: 0.4185 (OUTLIER) cc_final: 0.3298 (pp20) REVERT: f 216 MET cc_start: 0.9212 (tmm) cc_final: 0.8874 (mmm) REVERT: f 239 TYR cc_start: 0.7525 (t80) cc_final: 0.6332 (t80) REVERT: f 297 MET cc_start: 0.5940 (ptt) cc_final: 0.5564 (ttp) REVERT: f 407 MET cc_start: 0.7999 (mtm) cc_final: 0.7443 (mpm) REVERT: f 416 MET cc_start: 0.8789 (OUTLIER) cc_final: 0.8443 (ppp) REVERT: f 505 MET cc_start: 0.3538 (pp-130) cc_final: 0.2637 (pp-130) REVERT: f 640 LYS cc_start: 0.7290 (OUTLIER) cc_final: 0.5824 (tptp) REVERT: f 688 ARG cc_start: 0.8597 (mpt180) cc_final: 0.8274 (mmt90) REVERT: f 704 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.7925 (pp) REVERT: f 822 VAL cc_start: 0.6326 (OUTLIER) cc_final: 0.6025 (p) REVERT: f 843 SER cc_start: 0.5361 (OUTLIER) cc_final: 0.4553 (p) REVERT: A 177 VAL cc_start: 0.9253 (OUTLIER) cc_final: 0.9014 (t) REVERT: B 319 PHE cc_start: 0.7803 (OUTLIER) cc_final: 0.7261 (p90) REVERT: C 327 ASP cc_start: 0.8442 (OUTLIER) cc_final: 0.8131 (p0) REVERT: D 163 MET cc_start: 0.7771 (mmp) cc_final: 0.7466 (mmp) REVERT: D 384 MET cc_start: 0.8747 (mmm) cc_final: 0.8542 (mmt) REVERT: D 395 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8868 (mm) REVERT: E 385 ASP cc_start: 0.6743 (p0) cc_final: 0.6462 (p0) REVERT: F 320 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.8077 (t80) REVERT: u 1 MET cc_start: 0.0336 (pp-130) cc_final: 0.0080 (pp-130) REVERT: w 1 MET cc_start: 0.1468 (pmt) cc_final: -0.0456 (pmm) REVERT: G 90 GLN cc_start: 0.8464 (OUTLIER) cc_final: 0.8180 (tt0) REVERT: M 221 ASN cc_start: 0.8811 (t0) cc_final: 0.8446 (t0) REVERT: R 38 ASN cc_start: 0.7689 (m-40) cc_final: 0.7484 (m-40) REVERT: S 115 GLU cc_start: 0.8681 (pm20) cc_final: 0.8409 (pm20) REVERT: S 116 GLU cc_start: 0.8623 (mp0) cc_final: 0.8140 (mp0) REVERT: g 120 ASP cc_start: 0.8699 (m-30) cc_final: 0.8207 (m-30) REVERT: g 236 ASP cc_start: 0.9256 (OUTLIER) cc_final: 0.8832 (m-30) REVERT: i 116 ASP cc_start: 0.8809 (m-30) cc_final: 0.8428 (m-30) REVERT: j 23 GLN cc_start: 0.9044 (mt0) cc_final: 0.8799 (mp10) REVERT: j 30 SER cc_start: 0.8632 (m) cc_final: 0.8249 (t) REVERT: j 118 TYR cc_start: 0.8946 (OUTLIER) cc_final: 0.8503 (t80) REVERT: k 228 MET cc_start: 0.8876 (ttt) cc_final: 0.8635 (ttt) REVERT: l 180 MET cc_start: 0.8540 (mmp) cc_final: 0.8330 (mmm) REVERT: m 39 ILE cc_start: 0.8148 (OUTLIER) cc_final: 0.7830 (pt) REVERT: o 64 GLU cc_start: 0.8375 (tp30) cc_final: 0.8134 (tp30) REVERT: q 38 MET cc_start: 0.8986 (OUTLIER) cc_final: 0.8515 (mtp) outliers start: 238 outliers final: 128 residues processed: 780 average time/residue: 1.5749 time to fit residues: 1722.7451 Evaluate side-chains 735 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 576 time to evaluate : 8.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 135 ASN Chi-restraints excluded: chain U residue 548 LEU Chi-restraints excluded: chain U residue 585 THR Chi-restraints excluded: chain U residue 695 MET Chi-restraints excluded: chain U residue 786 THR Chi-restraints excluded: chain V residue 159 LEU Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain V residue 398 LEU Chi-restraints excluded: chain V residue 494 MET Chi-restraints excluded: chain W residue 78 LYS Chi-restraints excluded: chain W residue 90 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 230 MET Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 73 MET Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 308 LEU Chi-restraints excluded: chain Y residue 325 VAL Chi-restraints excluded: chain Y residue 344 HIS Chi-restraints excluded: chain Y residue 350 VAL Chi-restraints excluded: chain Y residue 351 ASN Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 135 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 182 THR Chi-restraints excluded: chain Z residue 289 GLU Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 131 THR Chi-restraints excluded: chain a residue 336 VAL Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 58 LEU Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 158 ASP Chi-restraints excluded: chain c residue 204 THR Chi-restraints excluded: chain c residue 225 TRP Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 206 MET Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 133 MET Chi-restraints excluded: chain f residue 196 MET Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 416 MET Chi-restraints excluded: chain f residue 553 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 640 LYS Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 843 SER Chi-restraints excluded: chain f residue 846 VAL Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 423 PHE Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 185 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 395 LEU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 289 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 90 GLN Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 71 MET Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 206 MET Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 56 LEU Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 6 VAL Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain Q residue 74 GLU Chi-restraints excluded: chain R residue 35 ILE Chi-restraints excluded: chain R residue 138 VAL Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 236 ASP Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 204 VAL Chi-restraints excluded: chain m residue 243 LEU Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 1166 optimal weight: 6.9990 chunk 1229 optimal weight: 9.9990 chunk 1121 optimal weight: 6.9990 chunk 1195 optimal weight: 6.9990 chunk 1228 optimal weight: 7.9990 chunk 719 optimal weight: 0.7980 chunk 520 optimal weight: 0.5980 chunk 938 optimal weight: 5.9990 chunk 366 optimal weight: 4.9990 chunk 1080 optimal weight: 8.9990 chunk 1130 optimal weight: 7.9990 overall best weight: 3.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 346 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 463 ASN ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 711 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 96 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 371 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 782 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 380 GLN ** E 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 214 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 164 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8439 moved from start: 0.4417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 106739 Z= 0.239 Angle : 0.704 19.524 144395 Z= 0.348 Chirality : 0.044 0.258 16440 Planarity : 0.004 0.126 18674 Dihedral : 6.450 152.123 14852 Min Nonbonded Distance : 1.871 Molprobity Statistics. All-atom Clashscore : 13.54 Ramachandran Plot: Outliers : 0.12 % Allowed : 8.15 % Favored : 91.73 % Rotamer: Outliers : 1.92 % Allowed : 17.04 % Favored : 81.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 0.85 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.92 (0.07), residues: 13391 helix: 0.49 (0.07), residues: 6001 sheet: -0.26 (0.12), residues: 2041 loop : -2.04 (0.09), residues: 5349 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP Y 63 HIS 0.014 0.001 HIS j 154 PHE 0.051 0.001 PHE W 214 TYR 0.028 0.001 TYR Z 138 ARG 0.015 0.000 ARG c 46 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 806 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 592 time to evaluate : 8.565 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 52 GLU cc_start: 0.8198 (tp30) cc_final: 0.7862 (mm-30) REVERT: U 137 MET cc_start: 0.9028 (mmm) cc_final: 0.8579 (mmm) REVERT: U 188 MET cc_start: 0.7603 (tpp) cc_final: 0.6978 (tpp) REVERT: U 325 MET cc_start: 0.9145 (ptm) cc_final: 0.8739 (pmt) REVERT: U 333 MET cc_start: 0.9077 (mpt) cc_final: 0.8579 (pmm) REVERT: U 520 MET cc_start: 0.8843 (tpp) cc_final: 0.8317 (mmt) REVERT: U 532 MET cc_start: 0.9093 (mtt) cc_final: 0.8745 (mtt) REVERT: U 894 MET cc_start: 0.8151 (mmt) cc_final: 0.7841 (tmm) REVERT: V 163 VAL cc_start: 0.6193 (OUTLIER) cc_final: 0.5830 (p) REVERT: V 175 MET cc_start: 0.7841 (mpt) cc_final: 0.7508 (mpp) REVERT: V 192 MET cc_start: 0.7306 (mpp) cc_final: 0.6449 (mmt) REVERT: V 205 LEU cc_start: 0.9107 (pp) cc_final: 0.8882 (tm) REVERT: V 309 MET cc_start: 0.9105 (OUTLIER) cc_final: 0.8848 (ttt) REVERT: V 494 MET cc_start: 0.8555 (OUTLIER) cc_final: 0.8230 (tpt) REVERT: W 10 ASP cc_start: 0.7662 (m-30) cc_final: 0.6700 (p0) REVERT: W 104 MET cc_start: 0.7305 (mtt) cc_final: 0.6950 (ptp) REVERT: W 118 LEU cc_start: 0.9462 (mp) cc_final: 0.9157 (tt) REVERT: W 230 MET cc_start: 0.9241 (OUTLIER) cc_final: 0.8959 (mtm) REVERT: X 130 GLU cc_start: 0.9065 (OUTLIER) cc_final: 0.8628 (mp0) REVERT: X 198 ASN cc_start: 0.8777 (t0) cc_final: 0.7787 (t0) REVERT: X 313 LEU cc_start: 0.9519 (OUTLIER) cc_final: 0.9169 (mm) REVERT: Y 42 MET cc_start: 0.9396 (ppp) cc_final: 0.8930 (ptp) REVERT: Y 48 ASN cc_start: 0.8161 (OUTLIER) cc_final: 0.6659 (t0) REVERT: Y 50 MET cc_start: 0.8328 (mmp) cc_final: 0.5518 (mmt) REVERT: Y 73 MET cc_start: 0.7987 (mtt) cc_final: 0.7410 (tmm) REVERT: Y 214 MET cc_start: 0.7131 (mmm) cc_final: 0.6873 (mmt) REVERT: Z 39 LEU cc_start: 0.9575 (OUTLIER) cc_final: 0.9285 (mt) REVERT: Z 48 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8775 (tm) REVERT: Z 190 ARG cc_start: 0.9339 (tpp80) cc_final: 0.9108 (tmm160) REVERT: Z 229 GLN cc_start: 0.9406 (mt0) cc_final: 0.9084 (pm20) REVERT: a 312 MET cc_start: 0.8929 (mmm) cc_final: 0.8416 (mmt) REVERT: a 341 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8465 (pp) REVERT: a 365 MET cc_start: 0.9339 (mmm) cc_final: 0.9072 (mpp) REVERT: b 16 MET cc_start: 0.6324 (tpt) cc_final: 0.5516 (mmt) REVERT: b 67 ASP cc_start: 0.8622 (t0) cc_final: 0.7718 (p0) REVERT: c 133 PHE cc_start: 0.9055 (OUTLIER) cc_final: 0.8788 (t80) REVERT: c 273 LYS cc_start: 0.9250 (OUTLIER) cc_final: 0.8992 (ptmt) REVERT: c 303 MET cc_start: 0.8367 (ttm) cc_final: 0.8075 (tmm) REVERT: d 50 LEU cc_start: 0.8968 (mp) cc_final: 0.8533 (tm) REVERT: d 106 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.9107 (tm) REVERT: e 70 SER cc_start: 0.6937 (m) cc_final: 0.6433 (p) REVERT: f 26 GLU cc_start: 0.4152 (OUTLIER) cc_final: 0.3183 (pp20) REVERT: f 216 MET cc_start: 0.9190 (tmm) cc_final: 0.8874 (mmm) REVERT: f 239 TYR cc_start: 0.7520 (t80) cc_final: 0.6316 (t80) REVERT: f 297 MET cc_start: 0.5901 (ptt) cc_final: 0.5556 (ttp) REVERT: f 407 MET cc_start: 0.8029 (mtm) cc_final: 0.7457 (mpm) REVERT: f 416 MET cc_start: 0.8785 (ptm) cc_final: 0.8389 (ppp) REVERT: f 505 MET cc_start: 0.3666 (pp-130) cc_final: 0.2770 (pp-130) REVERT: f 640 LYS cc_start: 0.7336 (OUTLIER) cc_final: 0.5866 (tptp) REVERT: f 688 ARG cc_start: 0.8623 (mpt180) cc_final: 0.8304 (mmt90) REVERT: f 704 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.7935 (pp) REVERT: f 803 PHE cc_start: 0.8045 (t80) cc_final: 0.7826 (t80) REVERT: f 822 VAL cc_start: 0.6568 (OUTLIER) cc_final: 0.6288 (p) REVERT: f 843 SER cc_start: 0.5411 (OUTLIER) cc_final: 0.4600 (p) REVERT: A 177 VAL cc_start: 0.9242 (OUTLIER) cc_final: 0.9012 (t) REVERT: B 319 PHE cc_start: 0.7863 (OUTLIER) cc_final: 0.7307 (p90) REVERT: C 327 ASP cc_start: 0.8477 (OUTLIER) cc_final: 0.8156 (p0) REVERT: D 163 MET cc_start: 0.7841 (mmp) cc_final: 0.7535 (mmp) REVERT: D 384 MET cc_start: 0.8751 (mmm) cc_final: 0.8529 (mmt) REVERT: D 395 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8899 (mm) REVERT: E 385 ASP cc_start: 0.6724 (p0) cc_final: 0.6497 (p0) REVERT: F 320 PHE cc_start: 0.8493 (OUTLIER) cc_final: 0.8076 (t80) REVERT: u 1 MET cc_start: 0.0374 (pp-130) cc_final: 0.0105 (pp-130) REVERT: w 1 MET cc_start: 0.1475 (pmt) cc_final: -0.0449 (pmm) REVERT: M 221 ASN cc_start: 0.8819 (t0) cc_final: 0.8449 (t0) REVERT: R 38 ASN cc_start: 0.7759 (m-40) cc_final: 0.7478 (m-40) REVERT: S 115 GLU cc_start: 0.8696 (pm20) cc_final: 0.8440 (pm20) REVERT: S 116 GLU cc_start: 0.8626 (mp0) cc_final: 0.8147 (mp0) REVERT: g 120 ASP cc_start: 0.8703 (m-30) cc_final: 0.8213 (m-30) REVERT: g 236 ASP cc_start: 0.9262 (OUTLIER) cc_final: 0.8833 (m-30) REVERT: h 121 TYR cc_start: 0.8584 (OUTLIER) cc_final: 0.8085 (t80) REVERT: j 23 GLN cc_start: 0.9054 (mt0) cc_final: 0.8807 (mp10) REVERT: j 30 SER cc_start: 0.8619 (m) cc_final: 0.8245 (t) REVERT: j 118 TYR cc_start: 0.8932 (OUTLIER) cc_final: 0.8566 (t80) REVERT: k 228 MET cc_start: 0.8880 (ttt) cc_final: 0.8650 (ttt) REVERT: l 180 MET cc_start: 0.8543 (mmp) cc_final: 0.8334 (mmm) REVERT: m 39 ILE cc_start: 0.8191 (OUTLIER) cc_final: 0.7889 (pt) REVERT: m 40 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.8424 (ptt180) REVERT: o 64 GLU cc_start: 0.8375 (tp30) cc_final: 0.8128 (tp30) REVERT: q 38 MET cc_start: 0.8988 (OUTLIER) cc_final: 0.8539 (mtp) outliers start: 214 outliers final: 127 residues processed: 768 average time/residue: 1.5359 time to fit residues: 1656.7438 Evaluate side-chains 729 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 573 time to evaluate : 8.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 135 ASN Chi-restraints excluded: chain U residue 548 LEU Chi-restraints excluded: chain U residue 585 THR Chi-restraints excluded: chain U residue 786 THR Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain V residue 494 MET Chi-restraints excluded: chain W residue 78 LYS Chi-restraints excluded: chain W residue 90 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 230 MET Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 308 LEU Chi-restraints excluded: chain Y residue 325 VAL Chi-restraints excluded: chain Y residue 344 HIS Chi-restraints excluded: chain Y residue 350 VAL Chi-restraints excluded: chain Y residue 351 ASN Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 135 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 182 THR Chi-restraints excluded: chain Z residue 289 GLU Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 131 THR Chi-restraints excluded: chain a residue 336 VAL Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 37 CYS Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 58 LEU Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 158 ASP Chi-restraints excluded: chain c residue 204 THR Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 133 MET Chi-restraints excluded: chain f residue 196 MET Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 553 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 640 LYS Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 843 SER Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 173 THR Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain B residue 319 PHE Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 249 ASP Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 156 SER Chi-restraints excluded: chain D residue 157 ASP Chi-restraints excluded: chain D residue 185 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 231 VAL Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 395 LEU Chi-restraints excluded: chain E residue 114 GLU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 289 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 126 THR Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 10 THR Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 71 MET Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain J residue 220 LEU Chi-restraints excluded: chain K residue 206 MET Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain N residue 86 MET Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 6 VAL Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain R residue 35 ILE Chi-restraints excluded: chain R residue 138 VAL Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 236 ASP Chi-restraints excluded: chain h residue 121 TYR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 204 VAL Chi-restraints excluded: chain m residue 243 LEU Chi-restraints excluded: chain n residue 44 CYS Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 1191 optimal weight: 0.0040 chunk 785 optimal weight: 9.9990 chunk 1264 optimal weight: 0.9990 chunk 771 optimal weight: 10.0000 chunk 599 optimal weight: 10.0000 chunk 878 optimal weight: 4.9990 chunk 1326 optimal weight: 0.9990 chunk 1220 optimal weight: 7.9990 chunk 1055 optimal weight: 4.9990 chunk 109 optimal weight: 9.9990 chunk 815 optimal weight: 4.9990 overall best weight: 2.4000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 346 ASN ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 711 GLN ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 298 GLN ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 88 GLN ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 380 GLN D 412 GLN ** E 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 130 GLN ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 164 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 214 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 164 GLN ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.4506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 106739 Z= 0.191 Angle : 0.703 16.405 144395 Z= 0.345 Chirality : 0.044 0.340 16440 Planarity : 0.004 0.126 18674 Dihedral : 6.368 149.919 14852 Min Nonbonded Distance : 1.909 Molprobity Statistics. All-atom Clashscore : 12.96 Ramachandran Plot: Outliers : 0.13 % Allowed : 7.71 % Favored : 92.16 % Rotamer: Outliers : 1.58 % Allowed : 17.55 % Favored : 80.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 0.85 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.83 (0.08), residues: 13391 helix: 0.56 (0.07), residues: 6003 sheet: -0.22 (0.12), residues: 2056 loop : -1.98 (0.09), residues: 5332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.087 0.002 TRP X 225 HIS 0.013 0.001 HIS j 154 PHE 0.038 0.001 PHE f 803 TYR 0.024 0.001 TYR G 159 ARG 0.017 0.000 ARG c 46 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26782 Ramachandran restraints generated. 13391 Oldfield, 0 Emsley, 13391 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 766 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 176 poor density : 590 time to evaluate : 7.993 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: U 52 GLU cc_start: 0.8164 (tp30) cc_final: 0.7834 (mm-30) REVERT: U 137 MET cc_start: 0.9047 (mmm) cc_final: 0.8600 (mmm) REVERT: U 188 MET cc_start: 0.7585 (tpp) cc_final: 0.7030 (tpp) REVERT: U 325 MET cc_start: 0.9160 (ptm) cc_final: 0.8756 (pmt) REVERT: U 333 MET cc_start: 0.9086 (mpt) cc_final: 0.8614 (pmm) REVERT: U 520 MET cc_start: 0.8899 (tpp) cc_final: 0.7955 (ttp) REVERT: U 532 MET cc_start: 0.9085 (mtt) cc_final: 0.8665 (mtm) REVERT: U 894 MET cc_start: 0.8125 (mmt) cc_final: 0.7817 (tmm) REVERT: V 163 VAL cc_start: 0.6121 (OUTLIER) cc_final: 0.5585 (p) REVERT: V 175 MET cc_start: 0.7830 (mpt) cc_final: 0.7349 (ptp) REVERT: V 192 MET cc_start: 0.7251 (mpp) cc_final: 0.6396 (mmt) REVERT: V 205 LEU cc_start: 0.9123 (pp) cc_final: 0.8908 (tm) REVERT: V 309 MET cc_start: 0.9075 (OUTLIER) cc_final: 0.8835 (ttt) REVERT: V 494 MET cc_start: 0.8585 (OUTLIER) cc_final: 0.8255 (tpt) REVERT: W 10 ASP cc_start: 0.7570 (m-30) cc_final: 0.6591 (p0) REVERT: W 88 MET cc_start: 0.6557 (mpt) cc_final: 0.6043 (mmp) REVERT: W 104 MET cc_start: 0.7338 (mtt) cc_final: 0.7080 (ptp) REVERT: W 118 LEU cc_start: 0.9460 (mp) cc_final: 0.9160 (tt) REVERT: X 198 ASN cc_start: 0.8755 (t0) cc_final: 0.7786 (t0) REVERT: X 212 MET cc_start: 0.9106 (OUTLIER) cc_final: 0.8663 (ttm) REVERT: X 313 LEU cc_start: 0.9526 (OUTLIER) cc_final: 0.9171 (mm) REVERT: Y 34 ASP cc_start: 0.7120 (OUTLIER) cc_final: 0.6684 (p0) REVERT: Y 42 MET cc_start: 0.9387 (ppp) cc_final: 0.8869 (ptp) REVERT: Y 48 ASN cc_start: 0.8167 (OUTLIER) cc_final: 0.6509 (t0) REVERT: Y 50 MET cc_start: 0.8293 (mmp) cc_final: 0.5510 (mmt) REVERT: Y 73 MET cc_start: 0.7919 (mtt) cc_final: 0.7386 (tmm) REVERT: Y 214 MET cc_start: 0.7115 (mmm) cc_final: 0.6877 (mmt) REVERT: Z 39 LEU cc_start: 0.9573 (OUTLIER) cc_final: 0.9286 (mt) REVERT: Z 48 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8760 (tm) REVERT: Z 190 ARG cc_start: 0.9366 (tpp80) cc_final: 0.9099 (tmm160) REVERT: Z 229 GLN cc_start: 0.9412 (mt0) cc_final: 0.9083 (pm20) REVERT: Z 289 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7471 (pm20) REVERT: a 312 MET cc_start: 0.8918 (mmm) cc_final: 0.8388 (mmt) REVERT: a 341 LEU cc_start: 0.8775 (OUTLIER) cc_final: 0.8458 (pp) REVERT: a 365 MET cc_start: 0.9305 (mmm) cc_final: 0.9061 (mpp) REVERT: b 16 MET cc_start: 0.6333 (tpt) cc_final: 0.5495 (mmt) REVERT: b 57 ASP cc_start: 0.7377 (OUTLIER) cc_final: 0.6566 (p0) REVERT: b 67 ASP cc_start: 0.8674 (t0) cc_final: 0.7745 (p0) REVERT: c 98 MET cc_start: 0.9198 (tpp) cc_final: 0.8807 (tpp) REVERT: c 133 PHE cc_start: 0.9008 (OUTLIER) cc_final: 0.8736 (t80) REVERT: c 167 MET cc_start: 0.8511 (mpm) cc_final: 0.7939 (mmp) REVERT: c 273 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.8988 (ptmt) REVERT: d 50 LEU cc_start: 0.8957 (mp) cc_final: 0.8544 (tm) REVERT: d 106 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.9114 (tm) REVERT: e 70 SER cc_start: 0.7042 (m) cc_final: 0.6560 (p) REVERT: f 26 GLU cc_start: 0.4211 (OUTLIER) cc_final: 0.3233 (pp20) REVERT: f 131 MET cc_start: 0.6410 (mtt) cc_final: 0.6189 (ptp) REVERT: f 216 MET cc_start: 0.9191 (tmm) cc_final: 0.8868 (mmm) REVERT: f 239 TYR cc_start: 0.7543 (t80) cc_final: 0.6347 (t80) REVERT: f 297 MET cc_start: 0.5861 (ptt) cc_final: 0.5526 (ttp) REVERT: f 407 MET cc_start: 0.8003 (mtm) cc_final: 0.7421 (mpm) REVERT: f 416 MET cc_start: 0.8818 (ptm) cc_final: 0.8463 (ppp) REVERT: f 477 MET cc_start: 0.6189 (OUTLIER) cc_final: 0.5729 (mpt) REVERT: f 505 MET cc_start: 0.3628 (pp-130) cc_final: 0.2745 (pp-130) REVERT: f 640 LYS cc_start: 0.7307 (OUTLIER) cc_final: 0.5858 (tptp) REVERT: f 672 LEU cc_start: 0.9179 (mt) cc_final: 0.8676 (tp) REVERT: f 688 ARG cc_start: 0.8617 (mpt180) cc_final: 0.8311 (mmt90) REVERT: f 704 LEU cc_start: 0.8556 (OUTLIER) cc_final: 0.7950 (pp) REVERT: f 822 VAL cc_start: 0.6699 (OUTLIER) cc_final: 0.6447 (p) REVERT: f 843 SER cc_start: 0.5289 (OUTLIER) cc_final: 0.4445 (p) REVERT: A 177 VAL cc_start: 0.9242 (OUTLIER) cc_final: 0.9000 (t) REVERT: A 400 ARG cc_start: 0.7551 (mmm160) cc_final: 0.7101 (mmm160) REVERT: C 327 ASP cc_start: 0.8419 (OUTLIER) cc_final: 0.8112 (p0) REVERT: D 163 MET cc_start: 0.7841 (mmp) cc_final: 0.7540 (mmp) REVERT: D 384 MET cc_start: 0.8733 (mmm) cc_final: 0.8499 (mmt) REVERT: D 395 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8797 (mm) REVERT: F 320 PHE cc_start: 0.8470 (OUTLIER) cc_final: 0.8053 (t80) REVERT: u 1 MET cc_start: 0.0396 (pp-130) cc_final: 0.0165 (pp-130) REVERT: w 1 MET cc_start: 0.1539 (pmt) cc_final: -0.0397 (pmm) REVERT: M 221 ASN cc_start: 0.8793 (t0) cc_final: 0.8428 (t0) REVERT: R 38 ASN cc_start: 0.7736 (m-40) cc_final: 0.7444 (m-40) REVERT: S 115 GLU cc_start: 0.8689 (pm20) cc_final: 0.8438 (pm20) REVERT: S 116 GLU cc_start: 0.8616 (mp0) cc_final: 0.8142 (mp0) REVERT: T 110 MET cc_start: 0.8504 (OUTLIER) cc_final: 0.8259 (mmt) REVERT: g 120 ASP cc_start: 0.8692 (m-30) cc_final: 0.8199 (m-30) REVERT: g 236 ASP cc_start: 0.9243 (OUTLIER) cc_final: 0.8819 (m-30) REVERT: h 121 TYR cc_start: 0.8532 (OUTLIER) cc_final: 0.8011 (t80) REVERT: j 23 GLN cc_start: 0.9053 (mt0) cc_final: 0.8818 (mp10) REVERT: j 30 SER cc_start: 0.8591 (m) cc_final: 0.8221 (t) REVERT: j 118 TYR cc_start: 0.8884 (OUTLIER) cc_final: 0.8573 (t80) REVERT: m 39 ILE cc_start: 0.8048 (OUTLIER) cc_final: 0.7737 (pt) REVERT: m 40 ARG cc_start: 0.8671 (OUTLIER) cc_final: 0.8407 (ptt180) REVERT: o 64 GLU cc_start: 0.8343 (tp30) cc_final: 0.8104 (tp30) REVERT: q 38 MET cc_start: 0.8983 (OUTLIER) cc_final: 0.8502 (mtp) outliers start: 176 outliers final: 115 residues processed: 738 average time/residue: 1.5402 time to fit residues: 1603.1851 Evaluate side-chains 720 residues out of total 11526 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 573 time to evaluate : 8.149 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain U residue 135 ASN Chi-restraints excluded: chain U residue 548 LEU Chi-restraints excluded: chain U residue 585 THR Chi-restraints excluded: chain U residue 786 THR Chi-restraints excluded: chain V residue 163 VAL Chi-restraints excluded: chain V residue 309 MET Chi-restraints excluded: chain V residue 494 MET Chi-restraints excluded: chain W residue 78 LYS Chi-restraints excluded: chain W residue 90 LEU Chi-restraints excluded: chain W residue 174 TYR Chi-restraints excluded: chain W residue 406 VAL Chi-restraints excluded: chain X residue 130 GLU Chi-restraints excluded: chain X residue 212 MET Chi-restraints excluded: chain X residue 217 ILE Chi-restraints excluded: chain X residue 266 ASP Chi-restraints excluded: chain X residue 313 LEU Chi-restraints excluded: chain Y residue 34 ASP Chi-restraints excluded: chain Y residue 48 ASN Chi-restraints excluded: chain Y residue 184 GLN Chi-restraints excluded: chain Y residue 291 HIS Chi-restraints excluded: chain Y residue 308 LEU Chi-restraints excluded: chain Y residue 325 VAL Chi-restraints excluded: chain Y residue 344 HIS Chi-restraints excluded: chain Y residue 350 VAL Chi-restraints excluded: chain Y residue 351 ASN Chi-restraints excluded: chain Z residue 39 LEU Chi-restraints excluded: chain Z residue 48 LEU Chi-restraints excluded: chain Z residue 88 ARG Chi-restraints excluded: chain Z residue 135 THR Chi-restraints excluded: chain Z residue 149 THR Chi-restraints excluded: chain Z residue 182 THR Chi-restraints excluded: chain Z residue 289 GLU Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 131 THR Chi-restraints excluded: chain a residue 336 VAL Chi-restraints excluded: chain a residue 341 LEU Chi-restraints excluded: chain b residue 37 CYS Chi-restraints excluded: chain b residue 57 ASP Chi-restraints excluded: chain b residue 63 THR Chi-restraints excluded: chain b residue 148 VAL Chi-restraints excluded: chain c residue 133 PHE Chi-restraints excluded: chain c residue 155 VAL Chi-restraints excluded: chain c residue 204 THR Chi-restraints excluded: chain c residue 273 LYS Chi-restraints excluded: chain d residue 106 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 202 THR Chi-restraints excluded: chain d residue 234 ASP Chi-restraints excluded: chain e residue 63 HIS Chi-restraints excluded: chain f residue 26 GLU Chi-restraints excluded: chain f residue 133 MET Chi-restraints excluded: chain f residue 196 MET Chi-restraints excluded: chain f residue 253 LEU Chi-restraints excluded: chain f residue 477 MET Chi-restraints excluded: chain f residue 553 THR Chi-restraints excluded: chain f residue 569 LYS Chi-restraints excluded: chain f residue 597 VAL Chi-restraints excluded: chain f residue 640 LYS Chi-restraints excluded: chain f residue 704 LEU Chi-restraints excluded: chain f residue 714 SER Chi-restraints excluded: chain f residue 757 ASN Chi-restraints excluded: chain f residue 822 VAL Chi-restraints excluded: chain f residue 843 SER Chi-restraints excluded: chain f residue 867 THR Chi-restraints excluded: chain A residue 77 LEU Chi-restraints excluded: chain A residue 95 VAL Chi-restraints excluded: chain A residue 177 VAL Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 212 VAL Chi-restraints excluded: chain A residue 213 LEU Chi-restraints excluded: chain A residue 263 MET Chi-restraints excluded: chain A residue 270 CYS Chi-restraints excluded: chain A residue 347 ASP Chi-restraints excluded: chain A residue 424 SER Chi-restraints excluded: chain B residue 125 THR Chi-restraints excluded: chain C residue 20 LEU Chi-restraints excluded: chain C residue 130 LYS Chi-restraints excluded: chain C residue 131 VAL Chi-restraints excluded: chain C residue 327 ASP Chi-restraints excluded: chain D residue 51 LEU Chi-restraints excluded: chain D residue 88 VAL Chi-restraints excluded: chain D residue 106 THR Chi-restraints excluded: chain D residue 156 SER Chi-restraints excluded: chain D residue 185 LEU Chi-restraints excluded: chain D residue 203 LEU Chi-restraints excluded: chain D residue 300 ASP Chi-restraints excluded: chain D residue 395 LEU Chi-restraints excluded: chain E residue 114 GLU Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 204 VAL Chi-restraints excluded: chain E residue 236 ASP Chi-restraints excluded: chain E residue 238 ILE Chi-restraints excluded: chain E residue 262 ASN Chi-restraints excluded: chain E residue 269 THR Chi-restraints excluded: chain E residue 270 LEU Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain F residue 96 LEU Chi-restraints excluded: chain F residue 289 ASP Chi-restraints excluded: chain F residue 320 PHE Chi-restraints excluded: chain F residue 336 ASP Chi-restraints excluded: chain F residue 379 VAL Chi-restraints excluded: chain G residue 126 THR Chi-restraints excluded: chain H residue 10 LEU Chi-restraints excluded: chain H residue 181 ASP Chi-restraints excluded: chain H residue 186 ASP Chi-restraints excluded: chain I residue 43 VAL Chi-restraints excluded: chain I residue 61 PHE Chi-restraints excluded: chain I residue 228 LEU Chi-restraints excluded: chain J residue 71 MET Chi-restraints excluded: chain J residue 98 VAL Chi-restraints excluded: chain K residue 206 MET Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain M residue 37 ILE Chi-restraints excluded: chain M residue 39 ILE Chi-restraints excluded: chain M residue 198 TYR Chi-restraints excluded: chain N residue 190 LEU Chi-restraints excluded: chain O residue 6 VAL Chi-restraints excluded: chain O residue 86 MET Chi-restraints excluded: chain O residue 186 LEU Chi-restraints excluded: chain P residue 20 VAL Chi-restraints excluded: chain R residue 138 VAL Chi-restraints excluded: chain R residue 190 ASP Chi-restraints excluded: chain T residue 49 THR Chi-restraints excluded: chain T residue 110 MET Chi-restraints excluded: chain g residue 66 VAL Chi-restraints excluded: chain g residue 126 THR Chi-restraints excluded: chain g residue 134 LEU Chi-restraints excluded: chain g residue 236 ASP Chi-restraints excluded: chain h residue 121 TYR Chi-restraints excluded: chain i residue 10 THR Chi-restraints excluded: chain i residue 61 PHE Chi-restraints excluded: chain i residue 244 GLU Chi-restraints excluded: chain j residue 118 TYR Chi-restraints excluded: chain j residue 154 HIS Chi-restraints excluded: chain l residue 132 LEU Chi-restraints excluded: chain m residue 39 ILE Chi-restraints excluded: chain m residue 40 ARG Chi-restraints excluded: chain m residue 204 VAL Chi-restraints excluded: chain m residue 243 LEU Chi-restraints excluded: chain n residue 190 LEU Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 20 VAL Chi-restraints excluded: chain p residue 189 ILE Chi-restraints excluded: chain q residue 38 MET Chi-restraints excluded: chain t residue 21 VAL Chi-restraints excluded: chain t residue 49 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1331 random chunks: chunk 647 optimal weight: 7.9990 chunk 838 optimal weight: 4.9990 chunk 1124 optimal weight: 20.0000 chunk 323 optimal weight: 9.9990 chunk 973 optimal weight: 3.9990 chunk 155 optimal weight: 9.9990 chunk 293 optimal weight: 9.9990 chunk 1057 optimal weight: 3.9990 chunk 442 optimal weight: 1.9990 chunk 1085 optimal weight: 6.9990 chunk 133 optimal weight: 0.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: U 111 GLN ** U 218 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 707 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 756 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 777 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 299 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 48 ASN Y 332 GLN ** Z 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 267 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 382 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 380 GLN ** E 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 214 ASN ** R 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.055590 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.039976 restraints weight = 655648.516| |-----------------------------------------------------------------------------| r_work (start): 0.3135 rms_B_bonded: 4.24 r_work: 0.2992 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.2992 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2989 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2989 r_free = 0.2989 target_work(ls_wunit_k1) = 0.032 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2988 r_free = 0.2988 target_work(ls_wunit_k1) = 0.032 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2988 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8775 moved from start: 0.4590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 106739 Z= 0.216 Angle : 0.707 15.263 144395 Z= 0.348 Chirality : 0.044 0.333 16440 Planarity : 0.004 0.125 18674 Dihedral : 6.324 147.036 14852 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 13.35 Ramachandran Plot: Outliers : 0.11 % Allowed : 7.84 % Favored : 92.05 % Rotamer: Outliers : 1.63 % Allowed : 17.65 % Favored : 80.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.21 % Cis-general : 0.05 % Twisted Proline : 0.85 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.08), residues: 13391 helix: 0.62 (0.07), residues: 5987 sheet: -0.19 (0.11), residues: 2056 loop : -1.95 (0.09), residues: 5348 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.109 0.002 TRP X 225 HIS 0.013 0.001 HIS j 154 PHE 0.048 0.001 PHE W 214 TYR 0.027 0.001 TYR Z 138 ARG 0.014 0.000 ARG C 375 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 32460.41 seconds wall clock time: 565 minutes 31.02 seconds (33931.02 seconds total)